[ CAS No. 96556-05-7 ] {[proInfo.proName]}

Name: 96556-05-7|1,4,7-Trimethyl-1,4,7-triazonane|97% (stabilized with NaHCO3)
Brand: Ambeed
SKU: A418725
Price: 9.0 USD
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Quality Control of [ 96556-05-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 96556-05-7 ]

CAS No. :	96556-05-7	MDL No. :	MFCD00012359
Formula :	C₉H₂₁N₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLDGDTPNAKWAIR-UHFFFAOYSA-N
M.W :	171.28	Pubchem ID :	546957
Synonyms :

Calculated chemistry of [ 96556-05-7 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.7
TPSA :	9.72 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	-0.36
Log Po/w (WLOGP) :	-1.35
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	36.2 mg/ml ; 0.211 mol/l
Class :	Very soluble
Log S (Ali) :	0.62
Solubility :	711.0 mg/ml ; 4.15 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	33.2 mg/ml ; 0.194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Safety of [ 96556-05-7 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	3267
Hazard Statements:	H314-H227	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 96556-05-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 96556-05-7 ]
Downstream synthetic route of [ 96556-05-7 ]

[ 96556-05-7 ] Synthesis Path-Upstream 1~7

1
[ 50-00-0 ]
[ 52667-89-7 ]
[ 96556-05-7 ]

Yield	Reaction Conditions	Operation in experiment
25%	Stage #1: With sulfuric acid In water at 140℃; for 6 h; Stage #2: With sodium hydroxide In waterCooling with ice Stage #3: With formic acid In water at 90℃;	10.37 g of Ts₃TACN was charged to a 30 mL recovery flask, and the mixture of 10 mL of concentrated sulfuric acid and 2 mL of distilled water was added thereto. The container was incubated in an oil bath, and heated to 140° C. The solid content was dissolved therein by stirring, and a black solution was obtained. This was further stirred for six hours at 140° C. The obtained solution was slowly charged to a 500 mL two-necked flask in which 32 g of a 50percent (w/w) sodium hydroxide aqueous solution and 13 g of distilled water were contained while ice-cooling. 23 mL of a 37percent formaldehyde aqueous solution and 23 mL of 88percent formic acid were added thereto, and this was heated to 90° C. Consequently, a gas (CO₂) was generated. After the generation of the gas ceased, the reaction container was cooled to 0° C., and 50 g of a 50percent (w/w) sodium hydroxide aqueous solution was added thereto. 200 ml of hexane was added thereto, and this was stirred for two minutes. Then, the organic phase thereof was separated with a separating funnel. Furthermore, the aqueous phase thereof was subjected to hexane extraction, and the hexane phase was combined with the organic phase, and this was dried with sodium sulfate. Then, this was concentrated under reduced pressure, and the resulting Me₃TACN (Me: methyl group) was obtained (yield: 25percent).

Reference： [1] Patent: US7674866, 2010, B2, . Location in patent: Page/Page column 17

2
[ 4730-54-5 ]
[ 74-88-4 ]
[ 96556-05-7 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1991, # 1, p. 137 - 146
[2] Patent: EP3281643, 2018, A2, . Location in patent: Paragraph 0102; 0103

3
[ 52667-89-7 ]
[ 96556-05-7 ]

Reference： [1] Chemical Communications, 2007, # 18, p. 1855 - 1857

4
[ 50-00-0 ]
[ 96556-05-7 ]

Yield	Reaction Conditions	Operation in experiment
39 g	Stage #1: With sulfuric acid; sodium hydroxide In water at 180℃; for 10 h; Stage #2: With formic acid In water at 90℃; for 14 h;	Add 400 g of concentrated sulfuric acid and 120 g to the reaction flask1,4,7-trimethylsulfonyl-1,4,7-triazacyclononane,Heated to 180 ° C, insulation reaction 10 hours to get concentrated sulfuric acid mixture.Concentrated sulfuric acid mixture solution to room temperature and then add 800mL 30percent aqueous solution of sodium hydroxide,450 g of 37percent formaldehyde and 450 g of 88percent formic acid.Heated to 90 , the insulation reaction 14 hours and then cooled to 0 ,1000 g of a 50percent sodium hydroxide solution was added with stirring,300 g of ethyl acetate was added, stirred for 15 minutes,The layers were allowed to stand apart and the aqueous layer was extracted with 300 g of ethyl acetate.The combined organic layers were washed with 100 g of anhydrous sodium sulfate and filtered.The filtrate was concentrated to dryness.And then distilled to give 1,4, 7-trimethyl-1,4,7-triazacyclononane 39g.

Reference： [1] Patent: CN103232403, 2016, B, . Location in patent: Paragraph 0027; 0030

5
[ 50-00-0 ]
[ 96556-05-7 ]

Yield	Reaction Conditions	Operation in experiment
120 g	Stage #1: With sulfuric acid In water at 95 - 100℃; for 3 h; Stage #2: With sodium hydroxide In water Stage #3: With formic acid In water at 80 - 90℃; for 6 h;	A 1000 ml four-necked flask was charged with 500 ml of concentrated sulfuric acid,62 g of water, 480 g of 1,4,7-triphenylsulfonyl-1,4,7-triazacyclononane,Heating to 95 ~ 100 ° C, reaction 3 hours (according to the control to determine the reaction time), cooling to 70 ° C,The reaction was added dropwise to a 5000 mL flask,The flask was previously added with a 30percent aqueous solution of sodium hydroxide,Dropping until pH to 5.0. To the neutralization solution was added 300 ml of formaldehyde and 200 ml of formic acid,At 80 ~ 90 ° C for 6 hours; cool to 60 ° C,And then adjust the pH of the liquid to 12 ~ 13; plus n-heptaneThe reaction solution was extracted and the product was extracted into the organic layer. The solvent was evaporated under reduced pressure to give 150 g of a slightly yellowish oily liquid which was reduced at 120 ° CThe oil was evaporated to give 120 g of product, the color was slightly yellow, the GC purity was 97.5percentYield 80.1percent

Reference： [1] Patent: CN103360332, 2016, B, . Location in patent: Paragraph 0019

6
[ 74-83-9 ]
[ 4730-54-5 ]
[ 96556-05-7 ]

Reference： [1] Chemistry - A European Journal, 2014, vol. 20, # 19, p. 5802 - 5814

7
[ 50-00-0 ]
[ 4730-54-5 ]
[ 96556-05-7 ]

Reference： [1] Chemical Communications, 2010, vol. 46, # 10, p. 1640 - 1642
[2] Patent: WO2006/138357, 2006, A1, . Location in patent: Page/Page column 10

[ 96556-05-7 ] Synthesis Path-Downstream 1~87

1
[ 4730-54-5 ]
[ 74-88-4 ]
[ 96556-05-7 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile; at 20℃; for 16h;Reflux;	Synthesis of 1,4,7-trimethyl-1,4,7-triazonane Potassium carbonate (433 mg, 3.12 mmol) and methyl iodide (443 mg, 3.12 mmol) were added to a stirred solution of TACN (100 mg, 0.78 mmol) in anhydrous acetonitrile (10 mL), and the resulting solution was stirred at room temperature for 16 hours. Formation of a new product was confirmed by TLC [stationary phase = Silica TLC, mobile phase = dichloromethane : IPA (10:1)]. The product was diluted with acetonitrile, and separated from potassium carbonate by using a filter, and evaporated to dryness under reduced pressure to obtain 1,4,7-trimethyl-1,4,7-triazonane. MS(FAB) m/z calculated value C9H21N3[M]+ 171.17, measured value 171.11

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1991,p. 137 - 146
[2]Patent: EP3281643,2018,A2 .Location in patent: Paragraph 0102; 0103

2
[ 75-77-4 ]
[ 96556-05-7 ]
1,4-Dimethyl-7-trimethylsilanylmethyl-[1,4,7]triazonane [ No CAS ]

Reference： [1]Tetrahedron,1997,vol. 53,p. 9977 - 9988

3
[ 52667-89-7 ]
[ 96556-05-7 ]

Reference： [1]Chemical Communications,2007,p. 1855 - 1857

4
rhodium(III) chloride [ No CAS ]
[ 96556-05-7 ]
[ 140175-14-0 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; at 80℃; for 2h;	The reaction of 7 with RhCI3 in ethanol at reflux for two hours yields 8 at 80% yield

Reference： [1]Patent: WO2006/138357,2006,A1 .Location in patent: Page/Page column 10; 14

5
sodium perchlorate [ No CAS ]
[ 96556-05-7 ]
[ 14284-89-0 ]
{Mn(N,N',N''-trimethyl-1,4,7-triazacyclononane)(acetylacetonate)(OH₂)}(ClO₄)2 [ No CAS ]

Reference： [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,
Zeitschrift fuer Naturforschung, B: Chemical Sciences,1988,vol. 43,p. 1184 - 1194

6
iron(III) chloride hexahydrate [ No CAS ]
[ 96556-05-7 ]
[ 110827-37-7 ]

Reference： [1]Journal of the American Chemical Society,1987,vol. 109,p. 7387 - 7396

7
dichlorotetrakis(dimethylsulfoxide)ruthenium(II) [ No CAS ]
[ 96556-05-7 ]
[ 118018-83-0 ]

Reference： [1]Inorganic Chemistry,1989,vol. 28,p. 459 - 467

8
manganese(II) perchlorate hexahydrate [ No CAS ]
[ 96556-05-7 ]
{(N,N',N''-trimethyl-1,4,7-triazacyclononane)2Mn(II)2(μ-OH)(μ-CH3CO2)2}ClO4 [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1988,vol. 110,p. 7398 - 7411
[2]Angewandte Chemie,1986,vol. 98,p. 1026 - 1027

9
sodium hexaflorophosphate [ No CAS ]
nickel(II) dimethylglyoximate [ No CAS ]
[ 96556-05-7 ]
[ 7789-45-9 ]
{(1,4,7-trimethyl-1,4,7-triazacyclononane)2Cu₂(II)Ni(II)(H₂O)-bis(dimethylglyoximato)Br}hexafluorophosphate*H₂O [ No CAS ]

Reference： [1]Inorganic Chemistry,1991,vol. 30,p. 2148 - 2157

10
rhodium(III) chloride trihydrate [ No CAS ]
[ 96556-05-7 ]
[ 140175-14-0 ]

Reference： [1]Organometallics,1996,vol. 15,p. 491 - 498
[2]Inorganic Chemistry,1993,vol. 32,p. 4300 - 4305

11
[ 96556-05-7 ]
[ 13939-06-5 ]
[ 93646-59-4 ]

Yield	Reaction Conditions	Operation in experiment
70%	In 1,3,5-trimethyl-benzene; for 2h;Reflux; Inert atmosphere; Schlenk technique;	General procedure: 1a was prepared by a modification of the literature method [20,21]. [W(CO)6] (1.5g, 4.3mmol) and Me3tacn (950mg, 5.5mmol) were refluxed in mesitylene (25mL) for 2h under micro-negative pressure, and the reaction was accompanied by the release of CO gas. The reaction flask needs to be covered with a layer of cotton in case of the sublimation of [W(CO)6]. The solution was gradually cooled to room temperature, the yellow solid was filtered off, washed with hot toluene (2×5mL), ethanol (2×5mL), and diethyl ether (2×5mL), successively. The product was recrystallized in dichloromethane and light yellow needle crystals suitable for X-ray crystallographic analysis were collected in two days.

Reference： [1]Inorganic Chemistry,1985,vol. 24,p. 485 - 491
[2]Inorganica Chimica Acta,2020,vol. 507

12
[ 113035-22-6 ]
[ 96556-05-7 ]
[ 145929-60-8 ]

Reference： [1]Journal of the American Chemical Society,1992,vol. 114,p. 10676 - 10677

13
iron(II) trifluoromethanesulfonate acetonitrile disolvate [ No CAS ]
iron(II) trifluoroacetate [ No CAS ]
[ 7732-18-5 ]
[ 96556-05-7 ]
(C₆H₁₂N₃(CH₃)3)Fe(OC(CF₃)O)2(OH)Fe(C₆H₁₂N₃(CH₃)3)⁽¹⁺⁾*CF₃SO₃^(1-) = ((C₆H₁₂N₃(CH₃)3)2Fe₂(OC(CF₃)O)2(OH))CF₃SO₃ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2000,vol. 122,p. 6399 - 6410

14
[ 7705-07-9 ]
[ 96556-05-7 ]
Ti₂(O)Cl₄(C₆H₁₂N₃(CH₃)3)2⁽¹⁺⁾*Cl^(1-)*2H₂O={Ti₂(O)Cl₄(C₆H₁₂N₃(CH₃)3)2}Cl*2H₂O [ No CAS ]

Reference： [1]Inorganic Chemistry,1992,vol. 31,p. 3737 - 3748

15
[ 14040-11-0 ]
[ 96556-05-7 ]
[ 98838-67-6 ]

Yield	Reaction Conditions	Operation in experiment
65%	In 1,3,5-trimethyl-benzene; for 2h;Reflux; Inert atmosphere; Schlenk technique;	General procedure: 1a was prepared by a modification of the literature method [20,21]. [W(CO)6] (1.5g, 4.3mmol) and Me3tacn (950mg, 5.5mmol) were refluxed in mesitylene (25mL) for 2h under micro-negative pressure, and the reaction was accompanied by the release of CO gas. The reaction flask needs to be covered with a layer of cotton in case of the sublimation of [W(CO)6]. The solution was gradually cooled to room temperature, the yellow solid was filtered off, washed with hot toluene (2×5mL), ethanol (2×5mL), and diethyl ether (2×5mL), successively. The product was recrystallized in dichloromethane and light yellow needle crystals suitable for X-ray crystallographic analysis were collected in two days. Yield: 1.2g (65%). IR (KBr pellets, cm-1): nu(-CH3) 2945(m), nu(-CH2) 2913(m), 2861(s), nu(C?O) 1885(vs), 1750(vs), 1731(vs), nu(C-N) 1449(m). 1H NMR (400MHz, DMSO-d6): delta (ppm) 2.98 (s, 9H, -NCH3), 2.83~2.96 (m, 12H, -NCH2CH2). Anal. (%) Calcd. for C12H21N3O3W: C, 32.79; H, 4.78; N, 9.56. Found: C, 32.80; H, 4.75; N, 9.53.

Reference： [1]Inorganica Chimica Acta,2020,vol. 507
[2]Inorganic Chemistry,1985,vol. 24,p. 4044 - 4049

16
copper(II) perchlorate hexahydrate [ No CAS ]
Cu(H₂O)(ON(CCH₃)2N(CH₂)3N(CCH₃)2NOH)⁽¹⁺⁾*ClO₄^(1-) = [Cu(H₂O)(ON(CCH₃)2N(CH₂)3N(CCH₃)2NOH)](ClO₄) [ No CAS ]
[ 96556-05-7 ]
Cu(CH₂(CH₂NC(CH₃)C(CH₃)NO)2)(H₂O)Cu((CH₃NCH₂CH₂)3)⁽²⁺⁾*2ClO₄^(1-)*2H₂O = [H₂OCuC₁₁H₁₈N₄O₂CuC₉H₂₁N₃](ClO₄)2*2H₂O [ No CAS ]

Reference： [1]Inorganic Chemistry,1994,vol. 33,p. 3990 - 4001

17
nickel(II) perchlorate hexahydrate [ No CAS ]
Cu(H₂O)(ON(CCH₃)2N(CH₂)3N(CCH₃)2NOH)⁽¹⁺⁾*ClO₄^(1-) = [Cu(H₂O)(ON(CCH₃)2N(CH₂)3N(CCH₃)2NOH)](ClO₄) [ No CAS ]
[ 96556-05-7 ]
Cu(CH₂(CH₂NC(CH₃)C(CH₃)NO)2)(H₂O)Ni(H₂O)((CH₃NCH₂CH₂)3)⁽²⁺⁾*2ClO₄^(1-)*H₂O = [H₂OCuC₁₁H₁₈N₄O₂Ni(H₂O)C₉H₂₁N₃](ClO₄)2*H₂O [ No CAS ]

Reference： [1]Inorganic Chemistry,1994,vol. 33,p. 3990 - 4001

18
zinc perchlorate [ No CAS ]
Cu(H₂O)(ON(CCH₃)2N(CH₂)3N(CCH₃)2NOH)⁽¹⁺⁾*ClO₄^(1-) = [Cu(H₂O)(ON(CCH₃)2N(CH₂)3N(CCH₃)2NOH)](ClO₄) [ No CAS ]
[ 96556-05-7 ]
Cu(CH₂(CH₂NC(CH₃)C(CH₃)NO)2)(H₂O)Zn(H₂O)((CH₃NCH₂CH₂)3)⁽²⁺⁾*2ClO₄^(1-)*H₂O = [H₂OCuC₁₁H₁₈N₄O₂Zn(H₂O)C₉H₂₁N₃](ClO₄)2*H₂O [ No CAS ]

Reference： [1]Inorganic Chemistry,1994,vol. 33,p. 3990 - 4001

19
[ 96556-05-7 ]
thallium(III) nitrate [ No CAS ]
[ 7681-82-5 ]
[ 101165-08-6 ]

Reference： [1]Inorganic Chemistry,1986,vol. 25,p. 1309 - 1313

20
ferrous perchlorate [ No CAS ]
[ 96556-05-7 ]
[ 98839-70-4 ]

Reference： [1]Journal of the American Chemical Society,1987,vol. 109,p. 7387 - 7396

21
iron(II) trifluoromethanesulfonate acetonitrile disolvate [ No CAS ]
[ 7732-18-5 ]
[ 96556-05-7 ]
[ 75-98-9 ]
[Fe₂(OH)(trimethylacetate)2(1,4,7-trimethyl-1,4,7-triazacyclononane)2](OSO₂CF₃) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2000,vol. 122,p. 6399 - 6410

22
iron(II) trifluoromethanesulfonate acetonitrile disolvate [ No CAS ]
[ 595-91-5 ]
[ 7732-18-5 ]
[ 96556-05-7 ]
[Fe₂(OH)(triphenylacetate)2(1,4,7-trimethyl-1,4,7-triazacyclononane)2](OSO₂CF₃) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2000,vol. 122,p. 6399 - 6410

23
Zn(C₂H₅)(C₁₄H₃₂N₄)⁽¹⁺⁾*C₅H(C₆H₅)4^(1-)=Zn(C₂H₅)(C₁₄H₃₂N₄)C₅H(C₆H₅)4 [ No CAS ]
[ 96556-05-7 ]
[ 41203-22-9 ]
Zn(C₂H₅)(C₉H₂₁N₃)⁽¹⁺⁾*C₅H(C₆H₅)4^(1-)=Zn(C₂H₅)(C₉H₂₁N₃)C₅H(C₆H₅)4 [ No CAS ]

Reference： [1]Organometallics,2000,vol. 19,p. 4810 - 4819

24
copper(II) chloride hexahydrate [ No CAS ]
[ 94876-25-2 ]
[ 3109-63-5 ]
[ 96556-05-7 ]
Cu((C₄H₉)2C₆H₂ONC₆H₅)(NCH₃)3(CH₂)6⁽¹⁺⁾*PF₆^(1-)=Cu((C₄H₉)2C₆H₂ONC₆H₅)(NCH₃)3(CH₂)6PF₆ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2001,vol. 123,p. 2213 - 2223

25
[ 13465-09-3 ]
[ 96556-05-7 ]
[ 341497-79-8 ]

Reference： [1]Polyhedron,2001,vol. 20,p. 423 - 429

26
iron(II) trifluoromethanesulfonate acetonitrile disolvate [ No CAS ]
[ 96556-05-7 ]
[Fe^II(N,N',N''-timethyltriazacyclononane)(CH₃CN)₃](OTf)₂ [ No CAS ]

Reference： [1]Inorganic Chemistry,2000,vol. 39,p. 1979 - 1989
[2]Journal of the American Chemical Society,2018,vol. 140,p. 14807 - 14822

27
[ 96556-05-7 ]
iron(II) chloride [ No CAS ]
[ 286389-40-0 ]

Yield	Reaction Conditions	Operation in experiment
89%	In acetonitrile; at 20℃; for 2h;	0.317 g (2.50 mmol) of FeCl2 and 20 mL of acetonitrile were charged to a 100 mL Schlenk flask, and this was suspended to obtain a reaction solution. Then, 0.50 mL (2.58 mmol) of Me3TACN was added to the reaction solution, this was stirred for two hours, and the insoluble content was removed by filtration. The reaction solution was concentrated under reduced pressure until its volume was reduced to about 5 mL. After that, 50 mL of ether was stacked on the solution whereby a white solid content was precipitated. This solid content was recrystallized from the acetonitrile/ether, thereby obtaining 664 mg of an Iron complex 1 (yield: 89%).

Reference： [1]Patent: US7674866,2010,B2 .Location in patent: Page/Page column 17-18
[2]Inorganic Chemistry,2000,vol. 39,p. 3029 - 3036

28
[ 172481-11-7 ]
[ 96556-05-7 ]
[ 207612-37-1 ]

Reference： [1]Chemical Communications,1998,p. 1007 - 1008

29
iron(II) trifluoromethanesulfonate acetonitrile disolvate [ No CAS ]
[ 345897-36-1 ]
[ 96556-05-7 ]
((N₃C₆H₁₂(CH₃)3)2Fe₂((CH₃C₆H₄)2C₆H₃COO)2(CH₃CN)2)⁽²⁺⁾ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 2416 - 2417

30
nickel(II) chloride hexahydrate [ No CAS ]
[ 143-66-8 ]
[ 96556-05-7 ]
[ 190205-16-4 ]

Reference： [1]Inorganic Chemistry,1997,vol. 36,p. 2834 - 2843

31
copper(II) perchlorate hexahydrate [ No CAS ]
[ 3279-54-7 ]
[ 96556-05-7 ]
[Cu₃(1,4,7-trimethyl-1,4,7-triazacyclononane)3(phenyphosphato)2](ClO₄)2*0.5H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
51%	In ethanol; water aq. soln. of Na2PhOPO3 added to soln. of ligand (molar ratio 1:2) in EtOH; Cu salt (2 equiv.) added; vol. reduced by gentle heating; evapd. slowly at ambient temp. over several d; crystals collected; elem. anal.;

Reference： [1]Fry, Fiona H.; Jensen, Paul; Kepert, Christopher M.; Spiccia, Leone [Inorganic Chemistry, 2003, vol. 42, # 18, p. 5637 - 5644]

32
zinc perchlorate [ No CAS ]
[ 3279-54-7 ]
[ 96556-05-7 ]
[Zn₂(1,4,7-trimethyl-1,4,7-triazacyclononane)2(H₂O)4(pheny phosphato)](ClO₄)2*3H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
34%	In ethanol; water aq. soln. of Zn salt added to soln. of ligand (molar ratio 1:1) in EtOH;aq. soln. of Na2PhOPO3 (0.33 equiv.) added; evapd. slowly; crystals collected by vac. filtration; air dried; elem. anal.;

Reference： [1]Fry, Fiona H.; Jensen, Paul; Kepert, Christopher M.; Spiccia, Leone [Inorganic Chemistry, 2003, vol. 42, # 18, p. 5637 - 5644]

33
[ 15522-59-5 ]
[ 96556-05-7 ]
zinc dibromide [ No CAS ]
[ 190205-04-0 ]

Yield	Reaction Conditions	Operation in experiment
50%	In acetonitrile Ar-atmosphere; addn. of ZnBr2 to 1 equiv. ligand, stirring at room temp.for 1.5 h, addn. of 0.5 equiv. tetraphenylborate, standing for 5 d (ppt n.); collection (filtration); elem. anal.;

Reference： [1]Bossek, Ursula; Nühlen, Daniela; Bill, Eckhard; Glaser, Thorsten; Krebs, Carsten; Weyhermüller, Thomas; Wieghardt, Karl; Lengen, Marek; Trautwein [Inorganic Chemistry, 1997, vol. 36, # 13, p. 2834 - 2843]

34
[ 15522-59-5 ]
[ 96556-05-7 ]
[ 7646-85-7 ]
[ 190205-02-8 ]

Yield	Reaction Conditions	Operation in experiment
40%	In acetonitrile Ar-atmosphere; addn. of ZnCl2 to 1 equiv. ligand, stirring at room temp.for 1.5 h, addn. of 0.5 equiv. tetraphenylborate, standing for 5 d (ppt n.); collection (filtration); elem. anal.;

35
iron(II) perchlorate hexahydrate [ No CAS ]
[ 96556-05-7 ]
[ 75-98-9 ]
[(1,4,7-trimethyl-1,4,7-triazacyclononane)Fe(μ-O)(μ-pivalate)2Fe(1,4,7-trimethyl-1,4,7-triazacyclononane)](ClO4)2 [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,1995,vol. 34,p. 2642 - 2645
Angew. Chem., Int. Ed.,1995,vol. 107,p. 2885 - 2888
[2]Angewandte Chemie - International Edition,1995,vol. 34,p. 2642 - 2645
Angew. Chem., Int. Ed.,1995,vol. 107,p. 2885 - 2888

36
iron(II) perchlorate hexahydrate [ No CAS ]
[ 96556-05-7 ]
[ 75-98-9 ]
[(1,4,7-trimethyl-1,4,7-triazacyclononane)Fe(μ-OH)(μ-pivalate)2Fe(1,4,7-trimethyl-1,4,7-triazacyclononane)](ClO4)2 [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,1995,vol. 34,p. 2642 - 2645
Angew. Chem., Int. Ed.,1995,vol. 107,p. 2885 - 2888

37
copper(II) perchlorate hexahydrate [ No CAS ]
[ 7732-18-5 ]
[ 96556-05-7 ]
[(N,N',N''-trimethyl-1,4,7-triazacyclononane)Cu(H₂O)2](ClO₄)2 [ No CAS ]

Reference： [1]Inorganic Chemistry,2005,vol. 44,p. 941 - 950

38
manganese(II) sulfate [ No CAS ]
[ 7732-18-5 ]
[ 96556-05-7 ]
[ 766530-01-2 ]

Reference： [1]Journal of Molecular Catalysis A: Chemical,2004,vol. 219,p. 209 - 216

39
sodium perchlorate [ No CAS ]
[ 96556-05-7 ]
[ 65-85-0 ]
[ 7789-45-9 ]
[ 176388-00-4 ]

Reference： [1]Inorganic Chemistry,1996,vol. 35,p. 2704 - 2707

40
manganese(II) perchlorate hexahydrate [ No CAS ]
sodium perchlorate [ No CAS ]
[ 96556-05-7 ]
[ 75-98-9 ]
[(1,4,7-trimethyl-1,4,7-triazacyclononane)Mn(II)(μ-OH)(μ-pivalonato)2Mn(III)(1,4,7-trimethyl-1,4,7-triazacyclononane)](ClO4)2 [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,1996,vol. 35,p. 1552 - 1554
Angew. Chem., Int. Ed.,1996,vol. 108,p. 1653 - 1656

41
manganese(II) perchlorate hexahydrate [ No CAS ]
[ 96556-05-7 ]
[ 98-80-6 ]
[ 181293-79-8 ]

Reference： [1]Angewandte Chemie - International Edition,1996,vol. 35,p. 1552 - 1554
Angew. Chem., Int. Ed.,1996,vol. 108,p. 1653 - 1656

42
nickel(II) chloride hexahydrate [ No CAS ]
[ 96556-05-7 ]
[ 20062-62-8 ]
[ 952504-95-9 ]

Reference： [1]Inorganic Chemistry,2007,vol. 46,p. 9003 - 9016

43
nickel(II) chloride hexahydrate [ No CAS ]
[ 96556-05-7 ]
[ 1826-28-4 ]
[ 952505-03-2 ]

Reference： [1]Inorganic Chemistry,2007,vol. 46,p. 9003 - 9016

44
[ 1758-54-9 ]
[ 5970-45-6 ]
[ 96556-05-7 ]
[ 952504-99-3 ]

Reference： [1]Inorganic Chemistry,2007,vol. 46,p. 9003 - 9016

45
scandium(III) chloride [ No CAS ]
[ 88343-91-3 ]
[ 96556-05-7 ]
M [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%		ScCl3, 0.350 g, was added to 50 mL refluxing THF, refluxed about 25 min, and removed from the heat. After cooling, 0.410 g of Me3tacn was added followed by 0.502 g of solid 2,6-IPr2PhOK causing a transient lavender coloration. After stirring overnight white flocculent precipitates were observed. The solvent was removed under vacuum and the solids were triturated with methylene chloride which was removed under vacuum. The solids were triturated unintentionally with THF which was removed under vacuum and the methylene chloride trituration repeated. The residues were then extracted into methylene chloride and the mixture filtered on a medium porosity frit, washed with methylene chloride, and the filtrate reduced to dryness under vacuum to yield 0.784 g of a yellow-white powder (73% yield) whose 1H-NMR was consistent with the desired structure.

Reference： [1]Patent: US2004/24234,2004,A1 .Location in patent: Page/Page column 11

46
[ 59091-96-2 ]
[ 96556-05-7 ]
[ 115140-50-6 ]

Yield	Reaction Conditions	Operation in experiment
		To a mixture of Ru"(DMSO)4Cl2 (1.0 g, 2.1 mmol) in absolute ethanol (25 mL) was added L (0 80 g, 4.7 mmol) with stirring. The suspension was heated to 60 0C for 1 h until a clear deep red-brown solution was obtained which was then refluxed for 2 h. The solvent was removed under reduced pressure by rotary evaporation. The red-orange residue was treated with concentrated HCl and heated under reflux for 30 min in the presence of air. An orange microcrystalline solid was collected by filtration, washed with H2O, ethanol and diethyl ether and air-dried.

Reference： [1]Patent: WO2008/155531,2008,A1 .Location in patent: Page/Page column 29

47
manganese(II) perchlorate hexahydrate [ No CAS ]
manganese(II) chloride tetrahydrate [ No CAS ]
[ 110827-37-7 ]
[ 96556-05-7 ]
[(1,4,7-trimethyl-1,4,7-triazacyclononane)Mn(1-methylimidazole-2-aldoximato)3Mn](ClO₄)2 [ No CAS ]

Reference： [1]Inorganic Chemistry,2010,vol. 49,p. 626 - 641

48
[ 50-00-0 ]
[ 52667-89-7 ]
[ 96556-05-7 ]

Yield	Reaction Conditions	Operation in experiment
25%		10.37 g of Ts3TACN was charged to a 30 mL recovery flask, and the mixture of 10 mL of concentrated sulfuric acid and 2 mL of distilled water was added thereto. The container was incubated in an oil bath, and heated to 140 C. The solid content was dissolved therein by stirring, and a black solution was obtained. This was further stirred for six hours at 140 C. The obtained solution was slowly charged to a 500 mL two-necked flask in which 32 g of a 50% (w/w) sodium hydroxide aqueous solution and 13 g of distilled water were contained while ice-cooling. 23 mL of a 37% formaldehyde aqueous solution and 23 mL of 88% formic acid were added thereto, and this was heated to 90 C. Consequently, a gas (CO2) was generated. After the generation of the gas ceased, the reaction container was cooled to 0 C., and 50 g of a 50% (w/w) sodium hydroxide aqueous solution was added thereto. 200 ml of hexane was added thereto, and this was stirred for two minutes. Then, the organic phase thereof was separated with a separating funnel. Furthermore, the aqueous phase thereof was subjected to hexane extraction, and the hexane phase was combined with the organic phase, and this was dried with sodium sulfate. Then, this was concentrated under reduced pressure, and the resulting Me3TACN (Me: methyl group) was obtained (yield: 25%).

Reference： [1]Patent: US7674866,2010,B2 .Location in patent: Page/Page column 17

49
[ 96556-05-7 ]
iron(II) bromide [ No CAS ]
[ 929644-96-2 ]

Yield	Reaction Conditions	Operation in experiment
75%	In acetonitrile; at 20℃; for 1h;	0.108 g (0.5 mmol) of FeBr2 and 4 mL of acetonitrile were charged to a 20 mL Schlenk flask, and this was suspended to obtain a reaction solution. Then, an acetonitrile solution (2 mL) of Me3TACN (0.1 mL; 0.51 mmol) was added to the reaction solution, this was stirred for one hour, and then, the insoluble content was removed by filtration. 10 mL of ether was stacked on the solution whereby a white solid content was precipitated. This solid content was recrystallized from acetonitrile/ether, thereby obtaining 200 mg of an Iron complex 2 (yield: 75%).

Reference： [1]Patent: US7674866,2010,B2 .Location in patent: Page/Page column 18

50
iron(III) chloride hexahydrate [ No CAS ]
[ 96556-05-7 ]
[ 110827-37-7 ]

Yield	Reaction Conditions	Operation in experiment
83%	In ethanol; at 20℃; for 1h;	4 g of Me3TACN and 16 ml of ethanol were charged to a 100 mL Schlenk flask. 50 mL of an ethanol solution containing 7.66 g of FeCl3.6H2O was slowly added thereto. Consequently, a yellow microcrystal was precipitated. After this was stirred for about one hour, and the solid content was recovered by way of filtration. The solid content was washed with ether, thereby obtaining a mustard-yellow Iron complex 4 (yield: 83%).

Reference： [1]Patent: US7674866,2010,B2 .Location in patent: Page/Page column 19

51
C₃₀H₂₆Li₂O₂ [ No CAS ]
[ 96556-05-7 ]
C₉H₂₁LiN₃⁽¹⁺⁾*C₁₅H₁₃O^(1-) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 11525 - 11534

52
[ 1246352-05-5 ]
[ 96556-05-7 ]
C₉H₂₁LiN₃⁽¹⁺⁾*C₁₅H₁₁F₂O^(1-) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 11525 - 11534

53
[ 96556-05-7 ]
[Fe2(μ-oxo)(μ-acetato)2(1,4,7-trimethyl-1,4,7-triazacyclononane)2](PF6)2 [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1987,vol. 109,p. 7387 - 7396
[2]Angewandte Chemie,1985,vol. 97,p. 415 - 416

54
[ 96556-05-7 ]
[Mn2L2(μ-O)(μ-PhBO2)2](ClO4)2*2CH3COCH3 [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,1996,vol. 35,p. 1552 - 1554
Angew. Chem., Int. Ed.,1996,vol. 108,p. 1653 - 1656
[2]Angewandte Chemie - International Edition,1996,vol. 35,p. 1552 - 1554
Angew. Chem., Int. Ed.,1996,vol. 108,p. 1653 - 1656

55
[ 17084-13-8 ]
manganese(II) chloride tetrahydrate [ No CAS ]
[ 96556-05-7 ]
iron(II) chloride [ No CAS ]
[Mn(IV)Fe(III)(µ-O)3(1,4,7-Me(3)-TACN)2]2PF6*H2O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 4Synthesis of Mn/Fe complex [Mn(IV)Fe(III)(mu-O)3(1,4,7-Me3-TACN)2]2PF6H2O19.8 g of manganese dichloride 4-hydrate (0.1 mol) and 19.9 g of iron(II) chloride (0.1 mol) are introduced as initial charge in 110 g of water in a 1 liter flask and admixed with 34.2 g of <strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong> (0.2 mol). After cooling to 5 C., a mixture of 60.3 g (0.301 mol) of 20% strength by weight sodium hydroxide solution and 226.7 g (0.2 mol) of 3% strength by weight hydrogen peroxide solution is added with temperature control. When the addition is complete, after-stirring is carried out for 5 minutes and the reaction mixture (pH>12.5) is adjusted to a pH of 8.0 with 12.1 g of 50% strength by weight sulfuric acid.The dark precipitates (manganese oxides/hydroxides) are filtered off with suction and the resulting filtrate is admixed at a pH of 8 with a 70 C.-hot solution of 39.4 g (0.214 mol) of potassium hexafluorophosphate in 75 g of water. The solid produced in the reaction mixture is filtered off with suction and washed twice with 70 g of ice-water in each case. Drying in a vacuum drying cabinet at 80 C. gives 48.3 g of Mn/Fe complex [Mn(IV)Fe(III)(mu-O)3 (1,4,7-Me3-TACN)2]2 PF6H2O as red-brown solid. A further 11.2 g of the complex separate off from the mother liquor. Total yield: 59.5 g. No ligand salt and manganese dioxide (measurement limit <0.1% by weight) can be detected in the product.

Reference： [1]Patent: US2012/202990,2012,A1 .Location in patent: Page/Page column 4-5

56
ammonium hexafluorophosphate [ No CAS ]
manganese(II) chloride tetrahydrate [ No CAS ]
[ 96556-05-7 ]
{(N,N',N''-trimethyl-1,4,7-triazacyclononane)2Mn(IV)2(μ-O)3}(PF6)2*H2O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%		EXAMPLE 239.6 g of manganese dichloride 4-hydrate (0.2 mol) are introduced as initial charge in 110 g of water in a 1 liter flask and admixed with 34.3 g of <strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong> (0.2 mol). The solution is cooled and admixed with a mixture of 60.3 g (0.301 mol) of 20% strength by weight sodium hydroxide solution and 226.7 g (0.2 mol) of 3% strength by weight hydrogen peroxide solution at 10 to 15 C. When the addition is complete, the reaction mixture (pH>12.5) is adjusted to a pH of 6 with 12.1 g of 50% strength by weight sulfuric acid. The solids (manganese oxides/hydroxides) of the reaction mixture are filtered off with suction and the resulting filtrate is admixed, at a pH of 6, with a solution of 34.9 g (0.214 mol) of ammonium hexafluorophosphate in 30 g of water, and then is after-stirred for 1 hour. The solid produced in the reaction mixture is filtered off with suction and washed twice with 70 g of ice-water in each case. Drying in a vacuum drying cabinet at 80 C. gives 67 g (83% yield) of orange-red tri-mu-oxobis[(<strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong>)manganese(IV)]bishexafluorophosphate monohydrate as at least 99% solid (according to HPLC). No ligand salt and manganese dioxide (measurement limit <0.1% by weight) can be detected in the product.

Reference： [1]Patent: US2012/202990,2012,A1 .Location in patent: Page/Page column 4

57
[ 7647-01-0 ]
[ 7732-18-5 ]
[ 96556-05-7 ]
manganese(ll) chloride [ No CAS ]
tri(μ-oxo)bis(1,4,7-trimethyl-1,4,7-triazacyclononane)dimanganese dichloride trihydrate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Under N2, the mixture of Me3-TACN (99% purity, 10 mmol), manganese(II)chloride (11 mmol) in either 20 mL water (6.1) or 20 mL ethanol (6.2) was stirred for 20 min at 35 C. After another stirring for 10 min cooled in an ice water bath, a freshly prepared mixture of 1 M H2O2 (12.5 mmol) and 5 M NaOH (15 mmol) was added dropwise over 5-10 min. The mixture turned immediately dark brown/red. The mixture was further stirred for 20 min in an ice bath and for another 40 min at room temperature. 1 M HCl (5.2 mmol) was added and stirred for 30 min in order to adjust pH value to 5. The red-wine mixture was filtered to remove brown solid and the filtering bed was washed with ethanol. The filtrate was reduced in vacuo (water bath: 35 C.-40 C.) to afford a red-oil. The residue was dissolved in ethanol, and the insoluble white salts separated by filtration were washed with ethanol. The ethanol filtrate combined was evaporated to dryness obtaining a red-oil. The red-oil was washed with acetonitrile and ethyl acetate until obtaining red solid, which was dried in vacuum at 45 C. for 6 hrs to afford red solid as [Mn2(mu-O)3(Me3-TACN)2]Cl2.3H2O. 6.1: Water as complexation solvent. Red powder, UV-Vis purity of 92.7%, and the yield of 88%. UV-Vis spectrum (epsilon?: mol-1·L·cm-1, in water, Mw 625): 244 nm (18016), 278 nm (17190), 313 nm (11069), 389 nm (949), 485 nm (355). UPLC analysis confirmed the trace amounts of free [H2(Me3-TACN)]Cl2. Total chloride amount was 12.35%.

Reference： [1]Patent: US2013/53554,2013,A1 .Location in patent: Paragraph 0142-0146

58
[ 79082-80-7 ]
[ 96556-05-7 ]
C₂₉H₃₁Br₂MnN₃O₂⁽¹⁺⁾*Cl^(1-) [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2013,vol. 11,p. 1942 - 1951

59
[ 7722-84-1 ]
[ 638-38-0 ]
[ 96556-05-7 ]
[Mn₂(μ-O)₃(Me₃-TACN)₂](CH₃COO)₂*4H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
30%		Under N2, the mixture of Me3-TACN (95% purity, 0.38 mol), manganese(ll) acetate (0.4 mol) in 450 g of demi-water was stirred for 20 min at room temperature. After another stirring for 10 min cooled in an ice water bath, a freshly prepared mixture of 3.5% H202(0.485 mol) and 20% NaOH (0.575 mol) was added dropwise over 5-10 min. The mixture turned immediately dark brown/red. The mixture was further stirred for 20 min in an ice bath and for another 40 min at room temperature. Glacial acetic acid (0.4 mol) was added and stirred for 30 min in order to adjust pH value to 5. The red-wine mixture was filtered to remove brown solid and the filtering bed was washed with water.Weight the solution and test pH value and the density.From this green solution, a 1000 times dilution were made; and from the absorption in the UV-Vis spectrum at the wavelengths of 244 nm, 278 nm, and 313 nm, the concentration in the stock and the conversion were calculated, based on the molar extinction coefficient of [Mueta2(mu-Omicron)3(Mubeta3-TauAlpha0Nu)2](RhoRho6)22Omicron in water for 100% pure, epsilon (mol"1-L-cm"1): 244 nm (19300 mor1L cm'1), 278 nm (18600 mor1L cm"1), 313 nm (12000 mor1L cm"1), 389 nm (1 100 mol^L-cm"1), 485 nm (465 mo^ L cm"1).244 nm 2.284278 nm 2.186313 nm 1 .415The weight of the green filtrate was 1434 g, and pH value was 5.33, and the density was 1 .04 g/mL. The conversion was 87.5%. The concentration was 7.13%.Under the conditions of 100-130C of the inlet temperature, 40-55 C of the outlet temperature, 1 .8 kg per hour of liquid velocity, the spray-drying with rotary spray type was done within 2 hours. The spray-drying equipment was a Wuxi Yang Guan type LPG-5. Collect the red powder and dry overnight at 45C over P205in vacuum to afford red powder with the particle size of 5-25 muiotatauiota as [(Mn2(p-0)3(Me3- TACN)2](CH3COO)2-4H20 with 62 gram and 59.3 % UV-Vis purity, 30% yield.UV-Vis spectrum (epsilon: mol"1L cm'1, in water, Mw 690): 244 nm (1 1581 ), 278 nm (10980), 313 nm (7073), 389 nm (696), 485 nm (287).

Reference： [1]Patent: WO2013/33864,2013,A1 .Location in patent: Page/Page column 23

60
manganese(II) sulfate [ No CAS ]
[ 7722-84-1 ]
[ 96556-05-7 ]
[Mn₂(μ-O)₃(Me₃-TACN)₂]SO₄*4H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91%		Under N2, the mixture of Me3-TACN (99% purity, 10 mmol), manganese(ll) sulphate (1 1 mmol), in demi-water (30 ml_) was stirred for 20 min at room temperature. After another stirring for 10 min cooled in an ice water bath, a freshly prepared mixture of 1 M H202(12.5 mmol) and 1 .5 M NaOH (15 mmol) was added dropwise over 5-10 min. The mixture turned immediately dark brown/red. The mixture was further stirred for 20 min in an ice bath and for another 40 min at room temperature. 1 M H2S04(3.3 mmol) was added and stirred for 30 min in order to adjust pH value to 5. The red-wine mixture was filtered to remove brown solid and the filtering bed was washed with ethanol. The filtrate was reduced in vacuo (water bath: 35 C -40 C) to afford a red-oil. The residue was dissolved in ethanol, and the insoluble white salts separated by filtration were washed with ethanol. The ethanol filtrate combined was evaporated to dryness obtaining a red-oil. The red-oil was washed with acetonitrile and ethyl acetate until obtaining red solid, which was dried in vacuum over P205at 45 C for 6 hrs to afford red solid as [(Mn2( -0)3(Me3-TACN)2]S04-4H20. Sample A- Red solid, 91 % yield, >95% purity.- Anal, calcd. for C^HsoMnzNeOnS: C 32.34, H 7.54, N 12.57; Found: C 32.54, H 7.74, N 12.57 %.- IR (KBr pellet): 3453br, 2923w, 1646m, 1532m, 1460m, 1 120vs, 1056m, 1005m, 792m, 747w, 664m, 621 m, 563m cm"1.-1H-NMR (D20, 400 MHz) (delta: ppm): 2.25 (br, 42H, NCH3+ NCH2).- UV-Vis spectrum (epsilon: mol"1L cm"1, in water): 244 nm (19669), 280 nm (18424), 315 nm (1 1787), 394 nm (1 151 ), 485 nm (488).- Water analysis (Karl-Fischer method): 9.86%. - Free (HMe3Tacn)2S04(UPLC): 1 .80% (wt%).- Free Me5-DIEN analysis (UPLC): 0.12 % (wt%).- MS-ES+: m/e 250.1.- HPLC-UV/Vis: 8.17 min (245, 280, 316, 390, 482 nm).- HPLC-MS/ES+: 8.40 min (m/e: 250 (100%), 235 (48%)).

Reference： [1]Patent: WO2013/33864,2013,A1 .Location in patent: Page/Page column 25; 26

61
[ 7647-01-0 ]
manganese(II) chloride [ No CAS ]
[ 7722-84-1 ]
[ 96556-05-7 ]
[Mn₂(μ-O)₃(Me₃-TACN)₂](CH₃COO)₂*3H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88%		Under N2, the mixture of Me3-TACN (99% purity, 10 mmol), manganese(ll)chloride (1 1 mmol) in either 20 mL water (6.1 ) or 20 mL ethanol (6.2) was stirred for 20 min at 35C. After another stirring for 10 min cooled in an ice water bath, a freshly prepared mixture of 1 M H202(12.5 mmol) and 5 M NaOH (15 mmol) was added dropwise over 5-10 min. The mixture turned immediately dark brown/red. The mixture was further stirred for 20 min in an ice bath and for another 40 min at room temperature. 1 M HCI (5.2 mmol) was added and stirred for 30 min in order to adjust pH value to 5. The red-wine mixture was filtered to remove brown solid and the filtering bed was washed with ethanol. The filtrate was reduced in vacuo (water bath: 35 C -40 C) to afford a red-oil. The residue was dissolved in ethanol, and the insoluble white salts separated by filtration were washed with ethanol. The ethanol filtrate combined was evaporated to dryness obtaining a red-oil. The red-oil was washed with acetonitrile and ethyl acetate until obtaining red solid, which was dried in vacuum at 45 C for 6 hrs to afford red solid as [Mn2(/y-0)3(Me3-TACN)2]CI2-3H20.13.1 : Water as complexation solventRed powder, UV-Vis purity of 92.7 %, and the yield of 88 %.UV-Vis spectrum (epsilon : mol"1L cm"1, in water, Mw 625): 244 nm (18016), 278 nm (17190), 313 nm (11069), 389 nm (949), 485 nm (355).UPLC analysis confirmed the trace amounts of free [H2(Me3-TACN)]CI2. Total chloride amount was 12.35 %.

Reference： [1]Patent: WO2013/33864,2013,A1 .Location in patent: Page/Page column 37; 38

62
indium(III) chloride [ No CAS ]
[ 96556-05-7 ]
[ 101652-42-0 ]

Yield	Reaction Conditions	Operation in experiment
57%	In dichloromethane; at 20℃;	Me3-tacn (0.086 g, 0.50 mmol) was added to a solution of InCl3(0.1 10 g, 0.50 mmol), 1 : 1 , and dry CH2Cl2(5-8 mL) at room temperature and stirred. After approximately 30 min. a white precipitate started to form. After 2 hours, stirring was stopped and the mixture was concentrated which caused further precipitation of the product. The white product was filtered from solution under nitrogen and was dried under vacuum for 2 h. Yield: 0.1 13 g, 57%.Anal. Calc. for C9H21CI3I11N3: C, 27.5; H, 5.4; N, 10.7. Found C, 27.8; H, 5.4; N, 10.9%. NMR (CDCI3, 298 K): 5 3.1 (br m, [6H], CH2), 2.8 (br m, [15H], Me and CH2).IR (Nujol, v/cnT1): 287, 269 (In-Cl).

Reference： [1]Patent: WO2013/110615,2013,A1 .Location in patent: Page/Page column 32

63
indium(III) bromide [ No CAS ]
[ 96556-05-7 ]
[InBr₃(1,4,7-trimethyl-1,4,7-triazacyclononane)] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%	In dichloromethane; at 20℃;	Me3-tacn (0.087 g, 0.50 mmol) was added to a solution of InBr3(0.177 g, 0.50 mmol), 1 : 1 , in dry CH2C12(5-8 mL) at room temperature and stirred. After approximately 30 minutes a white precipitate had started to form. After 2 h, stirring was stopped and the mixture was concentrated by removal of CH2C12, which caused further precipitation of the product. The solid product was filtered from the colourless filtrate under nitrogen and dried under vacuum for 2 h. Yield: 0.162 g, 68%>.Anal. Calc. for C9H21Br3rnN3: C, 20.5; H, 4.0; N, 8.0. Found C, 19.8; H, 4.0; N, 7.4%.lH NMR (CD2CI2, 298 K): delta 3.18 (br m, [6H], CH2), 2.78 (br s, [9H], Me), 2.67 (br m, [6H], CH2).

Reference： [1]Patent: WO2013/110615,2013,A1 .Location in patent: Page/Page column 32

64
[ 7446-70-0 ]
[ 96556-05-7 ]
[AlCl₃(1,4,7-trimethyl-1,4,7-triazacyclononane)] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	In acetonitrile; at 20℃; for 0.5h;	AlCl3(0.067 g, 0.50 mmol) was added to a solution of Me3-tacn (0.086 g, 0.50 mmol) in CH3CN (5 mL) at room temperature with stirring leading to rapid formation of a precipitate. After 30 mins. the solvent was removed by filtration. The white precipitate was washed with small amount of CH2CI2solvent and dried in vacuo. Yield: 0.11 g, 72%. Colorless crystals were obtained by cooling the CH3CN solution in the fridge for several days. The crystals were washed withAnal. Calc. for C9H21A1C13N3-0.2CH2C12: C, 34.4; H, 6.7; N, 13.1. Found: C, 34.2; H, 7.2; N, 13.9.lH NMR (CD2C12, 298 K): delta 3.23 (m, [6H], CH2), 2.86 (s, [9H], CH3), 2.67 (m, [6H], CH2).IR (Nujol, v/cnT1): 389, 375 (Al-Cl).An X-ray crystal structure was obtained, see Figure 1.

Reference： [1]Patent: WO2013/110615,2013,A1 .Location in patent: Page/Page column 27

65
aluminum tri-bromide [ No CAS ]
[ 96556-05-7 ]
[AlBr₃(1,4,7-trimethyl-1,4,7-triazacyclononane)] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%	In dichloromethane; at 20℃; for 0.5h;	AlBr3(0.133 g, 0.50 mmol) was added to a solution of Me3-tacn (0.086 g, 0.50 mmol) in CH2CI2(5 mL) at room temperature with stirring which leads a formation of precipitate. After 30 mins. the solvent was removed by filtration. The white precipitate was washed with small amount of CH2CI2solvent and dried in vacuo. Yield: 0.16 g, 74%.Anal. Calc. for C9H21AlBr3N3: C, 24.7; H, 4.8; N, 9.6. Found: C, 24.6; H, 5.3; N, 8.9.lH NMR (CD2C12, 297 K): delta 3.43 (m, [6H], CH2), 2.98 (m, [9H], CH3), 2.73 (m, [6H], CH2). IR (Nujol, v/cm_1): 324 (Al-Br).

Reference： [1]Patent: WO2013/110615,2013,A1 .Location in patent: Page/Page column 27

66
Aluminum trifluoride trihydrate [ No CAS ]
[ 96556-05-7 ]
[AlF₃(1,4,7-trimethyl-1,4,7-triazacyclononane)]*3H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53%	In water; at 180℃; for 15h;	A1F3*3H20 (0.100 g, 0.73 mmol) was suspended in freshly distilled water (7 mL). Me3-tacn (0.125 g, 0.73 mmol) was then added and the pale yellow suspension was transferred into a Teflon container and loaded into a stainless steel high pressure vessel (Parr instrument company, part no 276AC-T304-04 1 101) and heated to 180C for 15 h. The vessel was then allowed to cool. A dark yellow-brown solution had formed. A small aliquot of the reaction solution was retained to grow crystals. For the remaining reaction mixture the volatiles were removed in vacuo, giving a light brown solid which was washed with hexane and filtered. The resulting white solid was dried in vacuo. Yield: 0.12 g, 53%.Anal. Calc. for C9H21ArF3N3-3H20: C, 34.9; H, 8.8; N, 13.6. Found: C, 34.3; H, 8.9; N, 14.7%.lH NMR (CD3CN, 298 K): delta 2.84-2.76 (m, [6H], CH2), 2.72-2.65 (m, [6H], CH2), 2.55 (s, [9H], CH3), 2.19 (s, H20).IR (Nujol, v/cm1): 3438 br (H20), 1668 (H20), 633, 614 (Al-F).Slow evaporation of the reaction solvent gave crystals suitable for X-ray diffraction.

Reference： [1]Patent: WO2013/110615,2013,A1 .Location in patent: Page/Page column 28

67
potassium fluoride [ No CAS ]
gallium(III) nitrate nonahydrate [ No CAS ]
[ 96556-05-7 ]
GaF<SUB>3</SUB>(Me<SUB>3</SUB>-tacn) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium acetate; In water; water-d2; at 20℃; for 0.5h;pH 4;	Example 5: Synthesis of Representative Gallium Complexes from Ga(III) Nitrate Starting Material. Ga(N03)3.9H20 (Sigma- Aldrich) was dissolved in pH 4 buffered NaOAc in H20/D20. A signal (delta = 0) was observed in the 71Ga NMR spectrum ([Ga(H20)6]3+). Addition of one equivalent of Me3-tacn gave a slightly turbid solution. The 71Ga NMR spectrum of this mixture indicated the loss of the resonance at delta = 0, with no new resonance observed. Three molar equivalents of KF (in buffer) were then added and the mixture stirred for 30 minutes at room temperature. This led to the appearance of a resonance in the 71Ga NMR spectrum which matched that for the complex [GaF3(Me3-tacn)] (delta = 45 ppm). 1H and 19F{1H} NMR spectroscopy of the concentrated reaction solution matched those observed for the tri-fluoride complex, as detailed by Bhalla et al [Chem.Sci., 5, 381-391 (2014)], further confirming that the reaction had proceeded.

Reference： [1]Patent: WO2014/177689,2014,A1 .Location in patent: Page/Page column 32-33

68
[ 96556-05-7 ]
[ 105560-52-9 ]
[K(1,4,7-trimethyl-1,4,7-triazacyclononane)][tetrakis{3,5-bis(trifluoromethyl)phenyl}borate] [ No CAS ]

Reference： [1]Dalton Transactions,2015,vol. 44,p. 13853 - 13866

69
[ 96556-05-7 ]
[ 112-89-0 ]
C₂₇H₅₈N₃⁽¹⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	In acetonitrile; for 22h;Reflux;	To a solution of <strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong> (0.214 g, 1.25 mmol) in acetonitrile (4 mL) was added 1-bromooctadecane (0.435 g, 1.30 mmol).The resulting colorless solution was heated at reflux with stirring for 22 hours, duringwhich time the solution turned yellow. The reaction mixture was concentrated invacuo, resulting in a yellow-white crude solid, which was triturated with hot hexanes(35 mL), then washed with cold hexanes (50 mL), resulting in C-18,0,0 (0.490 g,78%) as a white powder; mp=161-172 C; ?H NMR (300 MI-Tz, CDC13) oe 4.40-4.28(m, 2H), 4.13-3.99 (m, 2H), 3.62-3.55 (m, 2H), 3.32 (s, 3H), 2.95-2.72 (m, 4H), 2.52(s, 4H), 2.43 (s, 6H), 1.78-1.64 (m, 2H), 1.42-1.22 (m, 30H), 0.89-0.83 (m, 3H); ?3CNMR (75 MHz, CD3OD) oe 63.2, 60.1, 59.3, 54.3, 47.5, 46.7, 31.7, 29.4, 29.3, 29.2,29.1, 28.9, 26.1, 22.4, 21.6, 13.1; high resolution mass spectrum(ESI)m/z 424.4622([Mf calculated for [C27H58N3f: 424.4625). ?H and ?3C NMR spectra of compoundC- 18,0,0 can be found in Figure 39.

Reference： [1]ChemBioChem,2015,vol. 16,p. 2299 - 2303
[2]Patent: WO2016/172436,2016,A1 .Location in patent: Page/Page column 119

70
[ 4276-49-7 ]
[ 96556-05-7 ]
C₂₉H₆₂N₃⁽¹⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%	In acetonitrile; for 22h;Reflux;	To a solution of <strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong> (0.3 18 g, 1.86 mmol) in acetonitrile (4 mL) was added 1-bromoeicosane (0.778 g, 2.15 mmol). The resulting colorless solution heated at reflux with stirring for 22 hours, during which time the solution turned yellow. The reaction mixture concentrated in vacuo, resulting in a yellow-white crude solid, which was triturated with hot hexanes (35 mL), then washed with cold hexanes (50 mL), resulting in C-20,O,O (0.744 g, 74%) as a whitepowder; mp=167-186 C; ?H NMR (300 MHz, CDC13) oe 4.36-4.24 (m, 2H), 4.07-3.95(m, 2H), 3.59-3.5 1 (m, 2H), 3.26 (s, 3H), 2.89-2.67 (m, 4H), 2.47 (s, 4H), 2.38 (s,6H), 1.69-1.63 (m, 2H), 1.39-1.14 (m, 34H), 0.84-0.78 (m, 3H); ?3CNMR(75 MHz,CD3OD) oe 63.3, 60.2, 59.2, 54.3, 47.5, 46.6, 31.6, 29.3, 29.2, 29.1, 29.0, 28.9, 26.1,22.3, 21.6, 13.0; high resolution mass spectrum (ESI) m/z 452.4936 ([Mf calculatedfor [C29H62N3f: 452.4938). ?H and ?3C NMR spectra of compound C-20,O,O can be found in Figure 40.

Reference： [1]ChemBioChem,2015,vol. 16,p. 2299 - 2303
[2]Patent: WO2016/172436,2016,A1 .Location in patent: Page/Page column 119; 120

71
[ 112-29-8 ]
[ 96556-05-7 ]
C₁₉H₄₂N₃⁽¹⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87%	In acetonitrile; for 17h;Reflux;	To a solution of <strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong> (0.260 g, 1.52 mmol) in acetonitrile (4 mL) was added 1-bromodecane (0.387 g, 1.75 mmol). The resulting colorless solution was heated at reflux with stirring for 17 hours, duringwhich time the solution turned yellow-brown. The reaction mixture was concentrated in vacuo, resulting in a yellow-white crude solid, which was triturated with hot hexanes (35 mL), then washed with cold hexanes (50 mL), resulting in C- 10,0,0 (0.520 g, 87%) as a white powder; mp=136-143 C; ?H NMR (300 MHz, CDC13) oe 4.41-4.21 (m, 2H), 4.12-3.87 (m, 2H), 3.62-3.48 (m, 2H), 3.26 (s, 3H), 2.91-2.65 (m,4H), 2.47 (s, 4H), 2.37 (s, 6H), 1.71-1.56 (m, 2H), 1.43-1.05 (m, 14H), 0.87-0.75 (m,3H); ?3C NMR (75 MI-Tz, CD3OD) oe 63.2, 63.1, 60.1, 59.2, 54.3, 47.5, 46.7, 31.6,29.2, 29.2, 29.0, 28.9, 26.1, 22.3, 21.6, 13.1; high resolution mass spectrum (ESI) m/z312.3368 ([Mf?; calculated for [C,9H42N3j: 312.3373). ?H and ?3C NMR spectra of compound C- 10,0,0 can be found in Figure 33.

Reference： [1]ChemBioChem,2015,vol. 16,p. 2299 - 2303
[2]Patent: WO2016/172436,2016,A1 .Location in patent: Page/Page column 115; 116

72
[ 693-67-4 ]
[ 96556-05-7 ]
C₂₀H₄₄N₃⁽¹⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	In acetonitrile; for 25h;Reflux;	To a solution of <strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong> (0.209 g, 1.22 mmol) in acetonitrile (4 mL) was added 1-bromoundecane (0.293 g, 1.25 mmol). Theresulting colorless solution was heated at reflux with stirring for 25 hours, duringwhich time the solution turned yellow. The reaction mixture was concentrated invacuo, resulting in a yellow-white crude solid, which was triturated with hot hexanes(35 mL), then washed with cold hexanes (50 mL), resulting in C-11,0,0 (0.276 g,56%) as a white powder; mp=139-151 C; ?H NMR (300 MI-Tz, CDC13) oe 4.38-4.25(m, 2H), 4.06-3.94 (m, 2H), 3.61-3.52 (m, 2H), 3.26 (s, 3H), 2.88-2.66 (m, 4H), 2.47 (s, 4H), 2.38 (s, 6H), 1.67-1.58 (m, 2H), 1.39-1.12 (m, 16H), 0.85-0.78 (m, 3H); ?3C NMR (75 MHz, CD3OD) oe 63.2, 60.1, 59.3, 54.3, 47.5, 46.7, 31.7, 29.3, 29.3, 29.2, 29.1, 28.9, 26.1, 22.3, 21.6, 13.1; high resolution mass spectrum (ESI) m/z 326.3525 ([Mf calculated for [C2oH44N3f: 326.3530). ?H and ?3C NMR spectra of compound C-11,0,0 can be found in Figure 34.

Reference： [1]ChemBioChem,2015,vol. 16,p. 2299 - 2303
[2]Patent: WO2016/172436,2016,A1 .Location in patent: Page/Page column 116; 117

73
[ 96556-05-7 ]
[ 143-15-7 ]
C₂₁H₄₆N₃⁽¹⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	In acetonitrile; for 26h;Reflux;	To a solution of <strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong> (0.206 g, 1.20 mmol) in acetonitrile (4 mL) was added 1-bromododecane (0.3 11 g, 1.25 mmol). The resulting colorless solution was heated at reflux with stirring for 26 hours, during which time the solution turned yellow. The reaction mixture was concentrated invacuo, resulting in a yellow-white crude solid, which was triturated with hot hexanes(35 mL), then washed with cold hexanes (50 mL), resulting in C-12,0,0 (0.33 1 g,65%) as a white powder; mp=140-154 C; ?H NMR (300 MI-Tz, CDC13) oe 4.38-4.25(m, 2H), 4.09-3.92 (m, 2H), 3.60-3.53 (m, 2H), 3.26 (s, 3H), 2.84-2.69 (m, 4H), 2.47(s, 4H), 2.38 (s, 6H), 1.66-1.58 (m, 2H), 1.37-1.11 (m, 18H), 0.85-0.78 (m, 3H); ?3CNMR (75 MHz, CD3OD) oe 63.2, 60.1, 59.2, 54.3, 47.5, 46.6, 31.7, 29.3, 29.2, 29.2,29.1, 28.9, 26.1, 22.3, 21.6, 13.0; high resolution mass spectrum (ESI) m/z 340.3693([Mf calculated for [C2,H46N3j: 340.3686). ?H and ?3C NMR spectra of compoundC-20,0,0 can be found in Figure 35.

Reference： [1]ChemBioChem,2015,vol. 16,p. 2299 - 2303
[2]Patent: WO2016/172436,2016,A1 .Location in patent: Page/Page column 117

74
[ 765-09-3 ]
[ 96556-05-7 ]
C₂₂H₄₈N₃⁽¹⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	In acetonitrile; for 19h;Reflux;	To a solution of <strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong> (0.259 g, 1.51 mmol) in acetonitrile (4 mL) was added 1-bromotridecane (0.469 g, 1.78 mmol). The resulting colorless solution was heated at reflux with stirring for 19 hours, duringwhich time the solution turned yellow. The reaction mixture was concentrated invacuo, resulting in a yellow-white crude solid, which was triturated with hot hexanes(35 mL), then washed with cold hexanes (50 mL), resulting in C-13,0,0 (0.369 g,56%) as a white powder; mp=161-168 C; ?H NMR (300 MI-Tz, CDC13) oe 4.37-4.24(m, 2H), 4.07-3.94 (m, 2H), 3.59-3.51 (m, 2H), 3.26 (s, 3H), 2.88-2.67 (m, 4H), 2.47 (s, 4H), 2.38 (s, 6H), 1.68-1.60 (m, 2H), 1.38-1.14 (m, 20H), 0.84-0.78 (m, 3H); ?3CNMR (75 MHz, CD3OD) oe 63.2, 60.1, 59.3, 54.3, 47.5, 46.7, 31.7, 29.4, 29.3, 29.2,29.1, 28.9, 26.1, 22.4, 21.6, 13.1; high resolution mass spectrum (ESI) m/z 354.3839([Mf?; calculated for [C22H48N3f?: 354.3843). ?H and ?3C NMR spectra of compoundC- 13,0,0 can be found in Figure 36.

Reference： [1]ChemBioChem,2015,vol. 16,p. 2299 - 2303
[2]Patent: WO2016/172436,2016,A1 .Location in patent: Page/Page column 117; 118

75
[ 112-71-0 ]
[ 96556-05-7 ]
C₂₃H₅₀N₃⁽¹⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	In acetonitrile; for 19h;Reflux;	To a solution of <strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong> (0.203 g, 1.19mmol) in acetonitrile (4 mL) was added 1-bromotetradecane (0.702 g, 2.53 mmol).The resulting colorless solution was heated at reflux with stirring for 19 hours, during which time the solution turned yellow. The reaction mixture was concentrated in vacuo, resulting in a yellow-white crude solid, which was triturated with hot hexanes (35 mL), then washed with cold hexanes (50 mL), resulting in C-14,0,0 (0.382 g,72%) as a white powder; mp=153-168 C; ?H NMR (300 MI-Tz, CDC13) oe 4.37-4.24(m, 2H), 4.08-3.80 (m, 2H), 3.60-3.51 (m, 2H), 3.26 (s, 3H), 2.87-2.67 (m, 4H), 2.47(s, 4H), 2.38 (s, 6H), 1.68-1.56 (m, 2H), 1.38-1.04 (m, 22H), 0.84-0.77 (m, 3H); ?3CNMR (75 MHz, CD3OD) oe 63.3, 60.2, 59.2, 54.3, 47.5, 46.6, 31.6, 29.3, 29.2, 29.1,29.0, 28.8, 26.1, 22.3, 21.6, 13.0; high resolution mass spectrum (ESI) m/z 368.4000([Mf calculated for [C23H5oN3f: 368.3999). ?H and ?3C NMR spectra of compound C- 14,0,0 can be found in Figure 37.

Reference： [1]ChemBioChem,2015,vol. 16,p. 2299 - 2303
[2]Patent: WO2016/172436,2016,A1 .Location in patent: Page/Page column 118

76
[ 96556-05-7 ]
[ 112-82-3 ]
C₂₅H₅₄N₃⁽¹⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	In acetonitrile; for 19h;Reflux;	To a solution of <strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong> (0.208 g, 1.22 mmol) in acetonitrile (4 mL) was added 1-bromohexadecane (0.413 g, 1.35 mmol). The resulting colorless solution was heated at reflux with stirring for 19 hours, during which time the solution turned yellow. The reaction mixture was concentrated in vacuo, resulting in a yellow-white crude solid, which was triturated with hot hexanes (35 mL), then washed with cold hexanes (50 mL), resulting in C-16,0,0 (0.502 g,86%) as a white powder; mp=155-170 C; ?H NMR (300 MI-Tz, CDC13) oe 4.38-4.26(m, 2H), 4.07-3.91 (m, 2H), 3.61-3.53 (m, 2H), 3.26 (s, 3H), 2.88-2.67 (m, 4H), 2.47(s, 4H), 2.38 (s, 6H), 1.67-1.57 (m, 2H), 1.38-1.05 (m, 26H), 0.85-0.78 (m, 3H); ?3CNMR (75 MHz, CD3OD) oe 63.3, 60.2, 59.2, 54.3, 47.5, 46.6, 31.6, 29.3, 29.2, 29.1,29.0, 28.8, 26.1, 22.3, 21.6, 13.0; high resolution mass spectrum (ESI) m/z 396.4305([Mf calculated for [C25H54N3f: 396.4312). ?H and ?3C NMR spectra of compoundC- 16,0,0 can be found in Figure 38.

Reference： [1]ChemBioChem,2015,vol. 16,p. 2299 - 2303
[2]Patent: WO2016/172436,2016,A1 .Location in patent: Page/Page column 118; 119

77
[GaF₃(OH₂)₂(dimethylsulfoxide)] [ No CAS ]
[ 96556-05-7 ]
[GaF₃(1,4,7-trimethyl-1,4,7-triazacyclononane)] xH₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	In dichloromethane; for 2h;	[GaF3(OH2)2(dmso)] (0.07g, 0.29mmol) was suspended in CH2Cl2 (8mL). Me3tacn (0.07mL, 0.36mmol) was added, giving a clear solution after ?2min. After 2h hexane (10mL) was added and a white solid precipitated. The solid was filtered, washed with hexane and dried in vacuo. Yield: 0.08g, 81%. Required for C9H23F3GaN3O: C, 34.2; H, 7.3; N, 13.3. Found: C, 33.9; H, 8.4; N, 12.7%. IR (Nujol/cm-1): 3425 (br) (O-H), 1666 (br) (H-O-H), 520, 485 (Ga-F). 1H NMR (CD3CN, 298K): delta=2.63 (s, [9H]), 2.72 (m, [6H],), 2.85 (m, [6H]). 19F{1H} NMR (CD2Cl2, 298K): delta=-181.6 (br q). Colourless crystals were grown by adding hexane into a CH2Cl2 solution of the product and cooling in a freezer.

Reference： [1]Polyhedron,2016,vol. 106,p. 65 - 74

78
[ 50-00-0 ]
1,4,7-trimethylsulfonyl-1,4,7-triazacyclononane [ No CAS ]
[ 96556-05-7 ]

Yield	Reaction Conditions	Operation in experiment
39 g		Add 400 g of concentrated sulfuric acid and 120 g to the reaction flask1,4,7-trimethylsulfonyl-1,4,7-triazacyclononane,Heated to 180 C, insulation reaction 10 hours to get concentrated sulfuric acid mixture.Concentrated sulfuric acid mixture solution to room temperature and then add 800mL 30% aqueous solution of sodium hydroxide,450 g of 37% formaldehyde and 450 g of 88% formic acid.Heated to 90 , the insulation reaction 14 hours and then cooled to 0 ,1000 g of a 50% sodium hydroxide solution was added with stirring,300 g of ethyl acetate was added, stirred for 15 minutes,The layers were allowed to stand apart and the aqueous layer was extracted with 300 g of ethyl acetate.The combined organic layers were washed with 100 g of anhydrous sodium sulfate and filtered.The filtrate was concentrated to dryness.And then distilled to give 1,4, 7-trimethyl-1,4,7-triazacyclononane 39g.

Reference： [1]Patent: CN103232403,2016,B .Location in patent: Paragraph 0027; 0030

79
[VOF₂(pyridine)2(H₂O)] [ No CAS ]
[ 96556-05-7 ]
[pyridinium]2[V₂O₂F₆(H₂O)2] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	In acetonitrile; for 0.166667h;	VF4 (0.13g, 1.0mmol), pyridine (0.17g, 2.1mmol) and deionised water (10mL) were placed in the PTFE container, and the autoclave heated at 80C for 5h. After cooling, the blue solution was transfer to a PTFE beaker and evaporated in air. The solid was washed with cold iPrOH (5mL), followed by diethyl ether (5mL), the washings removed, and the blue solid dried in air. Yield: 0.18g, 82%. IR (Nujol, cm-1): 974 (V=O), 528sh, 485s, 435m (V-F). UV-vis (diffuse reflectance, Emax/cm-1): 39 525, 34 720 (sh), 23 150, 15 480, 11 990. Pale blue crystals grew from evaporating the mother liquor.

Reference： [1]Journal of Fluorine Chemistry,2016,vol. 191,p. 149 - 160

80
[ 50-00-0 ]
1,4,7-triphenylsulfonyl-1,4,7-triazacyclononane [ No CAS ]
[ 96556-05-7 ]

Yield	Reaction Conditions	Operation in experiment
120 g		A 1000 ml four-necked flask was charged with 500 ml of concentrated sulfuric acid,62 g of water, 480 g of 1,4,7-triphenylsulfonyl-1,4,7-triazacyclononane,Heating to 95 ~ 100 C, reaction 3 hours (according to the control to determine the reaction time), cooling to 70 C,The reaction was added dropwise to a 5000 mL flask,The flask was previously added with a 30% aqueous solution of sodium hydroxide,Dropping until pH to 5.0. To the neutralization solution was added 300 ml of formaldehyde and 200 ml of formic acid,At 80 ~ 90 C for 6 hours; cool to 60 C,And then adjust the pH of the liquid to 12 ~ 13; plus n-heptaneThe reaction solution was extracted and the product was extracted into the organic layer. The solvent was evaporated under reduced pressure to give 150 g of a slightly yellowish oily liquid which was reduced at 120 CThe oil was evaporated to give 120 g of product, the color was slightly yellow, the GC purity was 97.5%Yield 80.1%

Reference： [1]Patent: CN103360332,2016,B .Location in patent: Paragraph 0019

81
nickel(II) perchlorate hexahydrate [ No CAS ]
[ 96556-05-7 ]
[ 75-05-8 ]
[Ni(1,4,7-trimethyl-1,4,7-triazacyclononane)(BH₄)(CH₃CN)](BPh₄) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	With N,N,N,N,-tetramethylethylenediamine; for 12h;Reflux;	Ni (ClO4) 2.6H2O (0.212 g, 0.58 mmol) andTo 30 mL of an acetonitrile solution in which tetramethylethylenediamine (0.067 g, 0.58 mmol) was dissolved,Me3-TACN (0.1 g, 0.58 mmol) was added. Here, Me3-TACN is <strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong> (<strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong>). The solution was refluxed for 12 hours to obtain a pink solution.After cooling to room temperature, the solvent was removed under reduced pressure to prepare a pink powder, which was then dissolved in acetonitrile solution, filtered, washed with diethyl ether and dried under vacuum (yield: 0.29 g, yield: 90 %).

Reference： [1]Patent: KR2017/119768,2017,A .Location in patent: Paragraph 0072-0074

82
tetrasodium pyrophosphate decahydrate [ No CAS ]
nickel(II) perchlorate hexahydrate [ No CAS ]
[ 96556-05-7 ]
[ 67-63-0 ]
[ 75-05-8 ]
C₃₆H₈₄Cl₄N₁₂Ni₄O₂₃P₂*C₃H₈O*8H₂O*C₂H₃N [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
26%		Add a pale green aqueous solution (4 mL) of nickel perchlorate hexahydrate (214 mg, 0.585 mmol) to a 50 mL sample tube,When a colorless aqueous solution (3 mL) of <strong>[96556-05-7]1,4,7-trimethyl-1,4,7-triazacyclononane</strong> (Me3tacn, 100 mg, 0.584 mmol) is dropped there, a pale green suspension is obtained.This was allowed to react at room temperature for 2.5 hours.Then a colorless aqueous solution (6 mL) of sodium pyrophosphate decahydrate (130 mg, 0.291 mmol) is added,This was allowed to react at room temperature for 1.5 hours.After the reaction, the solvent was evaporated under reduced pressure to dryness, and acetone (3 mL) was added to the residue to give a pale blue suspension.After suction filtration, the pale blue filtrate was left for 1 day while adding a poor solvent, diethyl ether, by gas-liquid diffusion method,A blue oil precipitated out.After discarding the supernatant, the blue oil is dissolved in acetonitrile,To this is added 2-propanol which is a poor solvent by liquid-liquid diffusion method,The mixture was allowed to stand for 3 days to obtain a tetranuclear Ni complex (hereinafter, simply referred to as a complex) of blue rectangular solid crystals (yield: 133 mg, yield: 26%).From elemental analysis results and appearance patterns of fragments in mass spectra,The crystals are obtained and was identified as [{{Ni (Me3tacn)} 2 (P2O7)} {Ni (Me3tacn)} 2] (ClO4) 4.MeCN. (2-PrOH) .8H2O.

Reference： [1]Patent: JP2019/26568,2019,A .Location in patent: Paragraph 0048

83
copper(II) tetrafluroborate hexahydrate [ No CAS ]
[ 4877-80-9 ]
[ 96556-05-7 ]
[((1,4,7-trimethyl-1,4,7-triazacyclononane)Cu)₃(2,3,6,7,10,11-hexaoxytriphenylene)](BF₄)₃ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 10475 - 10480

84
copper(II) tetrafluroborate hexahydrate [ No CAS ]
[ 1159202-33-1 ]
[ 96556-05-7 ]
[((1,4,7-trimethyl-1,4,7-triazacyclononane)Cu)₃(2,3,6,7,10,11-hexaiminotriphenylene)](BF₄)₄ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 10475 - 10480

85
C₃₀H₅₀BCl₂N₅Ti [ No CAS ]
[ 96556-05-7 ]
C₃₅H₅₇BCl₂N₆Ti [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	In toluene; at 45℃; for 16h;Inert atmosphere;	[0086] To a solution of Ti{NB(NAr'CH)2}CI2(NHMe2)2 (Precursor 7, 0.50 g, 0.819 mmol) in toluene (15 ml_) was added Me3[9]aneN3 (159 pl_, 0.819 mmol) via microsyringe at RT. The mixture was heated to 45 C and then stirred for 16 h, after which time it had become an orange solution. The volatiles were removed under reduced pressure, and the yellow solid washed with hexane (2 x 8 ml_), then dried in vacuo , leaving Example 1 as a pale yellow powder. Yield: 0.427 g (75%). 1 H NMR (C6D6, 400.1 MHz): d 7.29 (6 H, overlapping 2 c m , m- and p-CeH3'Pr2), 5.89 (2 H, s, NCH), 3.69 (4 H, sept., 3 = 6.9 Hz, CHMeMe), 2.74 (2 H, m, NCH2), 2.59 (6 H, s, NMe cis to NB(NAr'CH)2), 2.38 (2 H, m, NCH2), 2.28 (3 H, s, NMe trans to NB(NAr'CH)2), 2.24 (2 H, m, NCH2), 1.74 (2 H, m, NCH2), 1.61 (12 H, d, 3 = 6.9 Hz, CHMeMe), 1.52 (2 H, m, NCH2), 1.38 (2 H, m, NCH2), 1.31 (12 H, d, 3 = 6.9 Hz, CHMeMe) ppm. 13C{1 H} NMR (C6D6, 100.6 MHz): d 147.1 (o- CeHs'Pfc), 141.3 (/-CeHs'Pfc), 127.1 (p-CeHs'Pfc), 123.4 {m-C5Hz'Pr2), 1 17.0 (NCH), 56.7 (NCH2), 56.6 (NCH2), 54.0 (NCH2), 53.7 (NMe cis to NB(NAr'CH)2), 48.9 (NMe trans to NB(NAr'CH)2), 29.0 (CHMeMe), 26.4 (CHMeMe), 23.5 (CHMeMe) ppm. 11 B{1 H} NMR (CeDe, 128.4 MHz): d 14.0 ppm. IR (NaCI plates, Nujol mull, crrr1): 2359 (w), 2343 (w), 1701 (w), 1586 (w), 1497 (m), 1422 (m), 1399 (s), 1325 (s), 1274 (m), 1226 (w), 1206 (w), 1 178 (w), 11 15 (m), 1069 (s), 1005 (s), 994 (m), 937 (m), 892 (s), 804 (m), 762 (s), 751 (m), 698 (w), 670 (m), 660 (s), 621 (w), 584 (m). EI-MS: m/z = 690 [M]+ (14%). Anal found (calcd. for CssHsyBC NeTi): C, 60.62 (60.80); H, 8.46 (8.31); N, 12.04 (12.15)%.

Reference： [1]Patent: WO2020/104779,2020,A1 .Location in patent: Paragraph 0086

86
C₁₆H₃₂BCl₂N₅Ti [ No CAS ]
[ 96556-05-7 ]
C₂₁H₃₉BCl₂N₆Ti [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67%	In benzene; at 20℃; for 1.5h;Inert atmosphere;	[0092] To a suspension of Ti{NB(NiPr)2C6H4}Cl2(NHMe2)2 (Precursor 8, 0.50 g, 1.18 mmol) in benzene (15 ml_) was added Me3[9]aneN3 (228 pl_, 1.18 mmol) via microsyringe. The mixture was stirred for 90 minutes at RT, then filtered. The orange solid was washed with benzene (10 ml_), then dried in vacuo , to yield Example 7 as an orange powder. Yield: 0.401 g (67%). Diffraction-quality crystals were grown from a CH2CI2 solution layered with hexane. 1 H NMR (CD2CI2, 400.1 MHz): d 6.99 (2 H, m, 3,4- C6H4), 6.71 (2 H, m, 2,5-C6H4), 4.98 (2 H, sept., 3 = 7.0 Hz, CHMe2), 3.69 (2 H, m, IMCH2), 3.33 (6 H, s, NMe cis to NB(N'RG)206H4), 3.23 (2 H, m, NCH2), 3.07 (2 H, m, IMCH2), 2.99 (2 H, m, NCH2), 2.77 (2 H, m, NCH2), 2.56 (5 H, overlapping s and m, NMe trans to NB(NiPr)2C6H4, and NCH2), 1.49 (12 H, d, 3 = 7.0 Hz, CHMe?) ppm. 13C{1 H} NMR (CD2CI2, 100.6 MHz): d 135.2 (1 ,6-C6H4), 1 17.3 (2,5-C6H4), 1 11.4 (3,4-C6H4), 57.9 (NCH2), 57.8 (NCH2), 54.9 (NCH2 and NMe cis to NB(N'RG)206H4), 49.1 (NMe trans to NB(N'RG)206H4), 45.5 (CHMe2), 21.9 (CHMe?) ppm. 11 B{1 H} NMR (CD2CI2, 128.4 MHz): d 14.5 ppm. IR (NaCI plates, Nujol mull, crrr1): 1594 (m), 1573 (w), 1483 (s), 1421 (s), (0300) 1288 (s), 1 198 (m), 1140 (s), 1067 (s), 1031 (w), 1000 (s), 984 (m), 892 (m), 864 (w), 784 (s), 738 (s), 682 (w), 663 (m), 583 (w). EI-MS: m/z = 504 [M]+ (1 %). Anal found (calcd. for C2i H39BCl2N6Ti): C, 49.85 (49.93); H, 7.89 (7.78); N, 16.48 (16.64)%.

Reference： [1]Patent: WO2020/104779,2020,A1 .Location in patent: Paragraph 0092

87
C₁₂H₂₄BCl₂N₅Ti [ No CAS ]
[ 96556-05-7 ]
C₁₇H₃₁BCl₂N₆Ti [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	In benzene; at 20℃; for 1h;Inert atmosphere;	[0094] To a suspension of Ti{NB(NMe)2C6H4}Cl2(NHMe2)2 (Precursor 9, 0.50 g, 1.36 mmol) in benzene (15 ml_) was added Me3[9]aneN3 (263 pl_, 1.36 mmol) via microsyringe. The mixture was stirred for 60 minutes at RT, then filtered. The orange solid was washed with benzene (5ml_), then dried in vacuo , to yield Example 9 as an orange powder. Yield: 0.509 g (83%). Diffraction-quality crystals were grown from a CH2CI2 solution layered with benzene. 1 H NMR (CD2CI2, 400.1 MHz): d 6.83 (2 H, m, 3,4- C6H4), 6.72 (2 H, m, 2,5-C6H4), 3.70 (2 H, m, NCH2), 3.38 (6 H, s, B(NMe)2), 3.35 (6 H, s, Me3[9]aneN3 cis to NB(NMe)2C6H4), 3.22 (2 H, m, NCH2), 3.01 (4 H, overlapping 2 m, NCH2), 2.78 (2 H, m, NCH2), 2.55 (5 H, overlapping s and m, Me3[9]aneN3 trans to NB(NMe)2C6H4, and NCH2) ppm. 13C{1 H} NMR (CD2CI2, 100.6 MHz): d 137.6 (1 ,6-C6H4), 1 18.5 (3,4-C6H4), 107.3 (2,5-C6H4), 57.9 (NCH2), 57.7 (NCH2), 55.0 (NCH2), 54.9 (Me3[9]aneN3 cis to NB(NMe)2C6H4), 49.2 (Me3[9]aneN3 trans to NB(NMe)2C6H4), 29.9 (B(NMe)2) ppm. 11 B{1 H} NMR (CD2CI2, 128.4 MHz): d 14.9 ppm. IR (NaCI plates, Nujol mull, cm 1): 1809 (w), 1699 (w), 1602 (m), 1407 (s), 1312 (s), 1225 (m), 1202 (w), 1127 (s), 1073 (s), 1004 (s), 893 (m), 779 (s), 757 (s), 736 (m), 690 (m), 674 (m), 649 (m). (0309) Anal found (calcd. for C14H25BCI2N6Ti): C, 45.58 (45.47); H, 7.01 (6.96); N, 18.57 (18.72)%.

Reference： [1]Patent: WO2020/104779,2020,A1 .Location in patent: Paragraph 0094

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[ CAS No. 96556-05-7 ] {[proInfo.proName]}

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