[ CAS No. 119752-83-9 ] {[proInfo.proName]}

Name: 119752-83-9|1,4-Diazabicyclo[2.2.2]octane-1,4-diium-1,4-disulfinate|95%
Brand: Ambeed
SKU: A415779
Price: 10.0 USD
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Quality Control of [ 119752-83-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 119752-83-9 ]

SDS Specification

Alternatived Products of [ 119752-83-9 ]

Product Details of [ 119752-83-9 ]

CAS No. :	119752-83-9	MDL No. :	MFCD22377802
Formula :	C₆H₁₂N₂O₄S₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWISEVUOFYXWFO-UHFFFAOYSA-N
M.W :	240.30	Pubchem ID :	75176251
Synonyms :	DABSO	Chemical Name :	1,4-Diazabicyclo[2.2.2]octane-1,4-diium-1,4-disulfinate

Calculated chemistry of [ 119752-83-9 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.46
TPSA :	118.68 Å²

Pharmacokinetics

GI absorption :	High
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) :	-8.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.49
Log Po/w (XLOGP3) :	-1.05
Log Po/w (WLOGP) :	-0.79
Log Po/w (MLOGP) :	-8.34
Log Po/w (SILICOS-IT) :	-3.85
Consensus Log Po/w :	-3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	69.9 mg/ml ; 0.291 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	26.7 mg/ml ; 0.111 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	68.7 mg/ml ; 0.286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.63

Safety of [ 119752-83-9 ]

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P261-P273-P305+P351+P338	UN#:	1325
Hazard Statements:	H228-H302-H315-H319-H335-H412	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 119752-83-9 ]

* 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.

Downstream synthetic route of [ 119752-83-9 ]

[ 119752-83-9 ] Synthesis Path-Downstream 1~36

1
[ 280-57-9 ]
[ 119752-83-9 ]

Yield	Reaction Conditions	Operation in experiment
100%	With sulfur dioxide
99%	With sulfuric acid; sodium carbonate In tetrahydrofuran at 20℃;
98%	With sulfur dioxide at -78℃; Inert atmosphere; Reflux;

98%	With sulfur dioxide at -20℃; Reflux;	2.3 Preparation of bis (sulphur dioxide) 1,4-diazabicyclo[2.2.2]octane, (DABCO) (SO₂) According to method reported by Santos and Mello, a 50 mL of round bottom flask was fitted with a condenser, attached to a Dreschel bottle bubbler system and flushed with argon for 10 min. 1,4-diazabicyclo[2.2.2]octane (DABCO) (2.00 g, 16.4 mmol) was added to the flask and the system flushed with argon for a further 5 min. Sulfur dioxide gas was introduced into the system (approx.1 bubble/sec) for 5 min. The reaction flask was cooled to -20 oC and the condenser to -78 oC and the sulfur dioxide was allowed to condense dropwise onto the DABCO with stirring until the solid was completely covered with liquid sulfur dioxide (approx. 20 mL). The sulfur dioxide flow was stopped and the flask allowed to warm up to -10 oC and left stirring at reflux for 1 h. The condenser and bubbler were removed and the excess liquid sulfur dioxide allowed to evaporating at room temperature under a flow of argon to reveal the complex as a white solid (4.20 g, 98%).
97%	With Karl-Fischer reagent solution A In tetrahydrofuran at 0 - 22℃; for 4h; Inert atmosphere;
97%	With Karl-Fischer reagent In tetrahydrofuran at 0 - 20℃; for 3.5h; Inert atmosphere;	An oven- dried 500-mL round-bottomed flask is fitted with a rubber septum and allowed to coolto room temperature under vacuum. At room temperature, 1,4-diazabicyclo[2,2,2]octane(DABCO) (15.0 g, 134 mmol) is added and quickly dried under vaccum then back-filled with argon.This process is repeated three times. Dry THF (180 mL) is introduced via syringe. After completedissolution, the reaction medium is ice-cooled and Karl-Fischer reagent (commercially-availablesolution A, 120 mL, ~280 - 375 mmol SO2) is added dropwise via syringe at 0 °C over 30 min.Precipitation of DABSO was observed shortly after the beginning of the addition. After stirring 30min at 0 °C, the ice-bath was removed and the suspension stirred at room temperature for anadditional 3 hours. The suspension was filtered through a 250-mL sintered-glass funnel under reducedpressure. The white solid was washed by triturating with diethyl ether (50 mL). The collected solidwas transferred back to the original 500-mL flask. Diethyl ether (200 mL) was added and thesuspension is stirred at room temperature for 15 min under a nitrogen atmosphere. The solid iscollected on the same sintered-glass funnel. The re-slurry procedure was repeated twice for completeremoval of unreacted DABCO. Since DABSO is a hygroscopic solid, it was immediately transferredinto a 250-mL round-bottomed flask and dried in a desiccator under vacuum for 12 hours to affordDABSO (31.5g, 97 %) as a colorless powder. Analytical data were in agreement with the literature.
	With sulfur dioxide
	With sulfur dioxide In toluene at 0℃; Inert atmosphere;	4.5.1 Procedure for the formation of bis(sulfur dioxide)-1,4-diazabicyclo[2.2.2]-octane (DABSO) 4.5.1 Procedure for the formation of bis-(sulfur dioxide)-1,4-diazabicyclo[2.2.2]-octane (DABSO) 1,4-Diazabicyclo[2.2.2]-octane (DABCO, 870 mg, 1 equiv/octanol) and 20 mL of toluene was added to a flask and the system flushed with argon for 5 min at 0 °C. Sulfur dioxide generated during the experiment was introduced into the system (argon flow: 75 mL/min). Precipitation of DABSO is observed shortly and the supernatant was removed when the reaction was complete. The white solid (1.15 g, 62%) was washed by triturating with toluene then and was dried under high vacuum. mp=142 °C, 1H NMR (300 MHz, CD3OD) δ=3.20 (s, 12H); 13C NMR (75 MHz) δ=45.6 ppm.
	With sulfur dioxide In dichloromethane at 20℃; for 4h;	1.1 1) Preparation of DABSO (1,4-diazabicyclo [2.2.2] octane and SO2 adduct) In a 100 mL three-necked flask equipped with a tail gas absorber,Followed by the addition of 50 mmol of 1,4-diazabicyclo [2.2.2] octane and 50 mL of dichloromethane,After which 60 mmol of SO2 gas was slowly introduced at room temperature,After the completion of the reaction at room temperature 4h, suction filter, dry, get solid preservation stand;

Reference： [1]Location in patent: body text Woolven, Holly; Gonzalez-Rodriguez, Carlos; Marco, Isabel; Thompson, Amber L.; Willis, Michael C. [Organic Letters, 2011, vol. 13, # 18, p. 4876 - 4878]
[2]Van Mileghem, Seger; De Borggraeve, Wim M. [Organic Process Research and Development, 2017, vol. 21, # 5, p. 785 - 787]
[3]Yuan, Jin; Yu, Jin-Tao; Jiang, Yan; Cheng, Jiang [Organic and Biomolecular Chemistry, 2017, vol. 15, # 6, p. 1334 - 1337]
[4]Wang, Hepan; Sun, Song; Cheng, Jiang [Tetrahedron Letters, 2017, vol. 58, # 40, p. 3875 - 3878]
[5]Martial, Ludovic; Bischoff, Laurent [Organic Syntheses, 2013, vol. 90, p. 301 - 305]
[6]Martial, Ludovic; Bischoff, Laurent [Synlett, 2015, vol. 26, # 9, p. 1225 - 1229]
[7]Deeming, Alex S.; Russell, Claire J.; Willis, Michael C. [Angewandte Chemie - International Edition, 2015, vol. 54, # 4, p. 1168 - 1171][Angew. Chem., 2015, vol. 127, # 4, p. 1184 - 1187,4]
[8]Mouselmani, Rim; Da Silva, Eric; Lemaire, Marc [Tetrahedron, 2015, vol. 71, # 47, p. 8905 - 8910]
[9]Current Patent Assignee: TIANJIN UNIVERSITY - CN107098834, 2017, A Location in patent: Paragraph 0024; 0025; 0030

2
[ 119752-83-9 ]
[ 308796-10-3 ]
C₅H₁₁O₂S^(1-)*Zn⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

Reference： [1]Deeming, Alex S.; Russell, Claire J.; Willis, Michael C. [Angewandte Chemie - International Edition, 2015, vol. 54, # 4, p. 1168 - 1171][Angew. Chem., 2015, vol. 127, # 4, p. 1184 - 1187,4]

3
[ 119752-83-9 ]
[ 13139-86-1 ]
C₇H₇O₃S^(1-)*Mg⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

4
[ 119752-83-9 ]
[ 16750-63-3 ]
C₇H₇O₃S^(1-)*Mg⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

5
[ 119752-83-9 ]
[ 3315-91-1 ]
C₁₂H₉O₂S^(1-)*Mg⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

6
[ 119752-83-9 ]
[ 873-77-8 ]
C₆H₄ClO₂S^(1-)*Mg⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

7
[ 29786-93-4 ]
[ 119752-83-9 ]
[ 6999-03-7 ]
C₉H₁₃O₂SSi^(1-)*Li⁽¹⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: n-butyllithium; 1-bromo-4-(trimethylsilyl)benzene In tetrahydrofuran; hexane at -78℃; for 1h; Schlenk technique; Inert atmosphere; Stage #2: 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate In tetrahydrofuran; hexane at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

8
[ 29786-93-4 ]
[ 113051-06-2 ]
[ 119752-83-9 ]
C₁₁H₁₃O₄S^(1-)*Li⁽¹⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: n-butyllithium; 2-(4-bromobenzyl)-2-methyl-1,3-dioxolane In tetrahydrofuran; hexane at -78℃; for 1h; Schlenk technique; Inert atmosphere; Stage #2: 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate In tetrahydrofuran; hexane at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

9
[ 119752-83-9 ]
[ 131379-16-3 ]
C₉H₉O₄S^(1-)*Zn⁽²⁺⁾*I^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

10
[ 119752-83-9 ]
[ 36282-40-3 ]
C₇H₇O₃S^(1-)*Mg⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

11
[ 119752-83-9 ]
[ 5713-61-1 ]
C₄H₃O₂S₂^(1-)*Mg⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

12
[ 2786-07-4 ]
[ 119752-83-9 ]
[ 136768-52-0 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

13
[ 603-76-9 ]
[ 119752-83-9 ]
[ 594-19-4 ]
C₉H₈NO₂S^(1-)*Li⁽¹⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 1-methylindole; tert.-butyl lithium In tetrahydrofuran; hexane at -78 - 20℃; for 1h; Schlenk technique; Inert atmosphere; Stage #2: 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate In tetrahydrofuran; hexane at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

14
[ 119752-83-9 ]
[ 13291-18-4 ]
C₃H₅O₂S^(1-)*Mg⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

15
[ 119752-83-9 ]
[ 619-44-3 ]
[ 920-39-8 ]
C₈H₇O₄S^(1-)*Mg⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: methyl 4-iodobenzoate; isopropylmagnesium bromide In tetrahydrofuran at -40℃; for 1h; Schlenk technique; Inert atmosphere; Stage #2: 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

16
[ 119752-83-9 ]
[ 693-04-9 ]
C₄H₉O₂S^(1-)*Mg⁽²⁺⁾*Cl^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

17
[ 693-03-8 ]
[ 119752-83-9 ]
C₄H₉O₂S^(1-)*Mg⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

18
[ 119752-83-9 ]
C₆H₇ClMgN₂O₂*LiCl [ No CAS ]
C₆H₇N₂O₄S^(1-)*Mg⁽²⁺⁾*Cl^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

19
[ 119752-83-9 ]
[ 5780-97-2 ]
C₂⁽²⁾H₅O₂S^(1-)*Mg⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

20
[ 119752-83-9 ]
[ 36637-44-2 ]
C₁₁H₁₃O₄S^(1-)*Mg⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

21
[ 29786-93-4 ]
[ 119752-83-9 ]
[ 55163-93-4 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

22
[ 756822-47-6 ]
[ 119752-83-9 ]
C₁₂H₂₂NO₂SSi₂^(1-)*Mg⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

23
[ 119752-83-9 ]
[ 93362-46-0 ]
C₁₃H₂₄NO₂SSi^(1-)*Li⁽¹⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

24
[ 119752-83-9 ]
(3-acetoxypropyl)zinc iodide [ No CAS ]
3-acetoxypropylzinc iodide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

25
[ 119752-83-9 ]
[ 92273-73-9 ]
C₄H₉O₂S^(1-)*Zn⁽²⁺⁾*Br^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran at -40℃; for 0.5h; Schlenk technique; Inert atmosphere;

26
[ 92-66-0 ]
[ 119752-83-9 ]
[ 92-52-4 ]
C₁₂H₁₀O₂S*C₆H₁₂N₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 1,10-Phenanthroline; potassium pyrosulfite; tetrabutylammomium bromide; sodium formate; palladium diacetate; triphenylphosphine In acetonitrile at 70℃;

Reference： [1]Davies, Alyn T.; Curto, John M.; Bagley, Scott W.; Willis, Michael C. [Chemical Science, 2017, vol. 8, # 2, p. 1233 - 1237]

27
[ 119752-83-9 ]
potassium trifluoro(prop-1-en-2-yl)borate [ No CAS ]
potassium 3-((allylsulfinyl)oxy)trifluoroborate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%	In water-d2 at 20℃; for 0.0833333h;

Reference： [1]Stikute, Agnese; Lugiņina, Jevgeņija; Turks, Māris [Tetrahedron Letters, 2017, vol. 58, # 28, p. 2727 - 2731]

28
[ 108-86-1 ]
[ 119752-83-9 ]
[ 100-39-0 ]
[ 3112-88-7 ]

Yield	Reaction Conditions	Operation in experiment
89%	Stage #1: bromobenzene; 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate With magnesium; lithium chloride In tetrahydrofuran at 20℃; for 1h; Flow reactor; Stage #2: benzyl bromide In tetrahydrofuran; N,N-dimethyl-formamide at 120℃; for 2h; Flow reactor; Inert atmosphere;

Reference： [1]Huck, Lena; De La Hoz, Antonio; Díaz-Ortiz, Angel; Alcázar, Jesus [Organic Letters, 2017, vol. 19, # 14, p. 3747 - 3750]

29
[ 119752-83-9 ]
ethyl 5-oxo-5-(2-(phenylethynyl)phenyl)penta-2,3-dienoate [ No CAS ]
[ 459-64-3 ]
[ 7681-11-0 ]
[ 47988-86-3 ]
(E)-3-((4-methoxyphenyl)diazenyl)-1-((4-methoxyphenyl)sulfonyl)-1-phenyl-1,2-dihydrocyclobuta[a]naphthalen-4-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	In 1,2-dichloro-ethane at 20℃; for 1h; Inert atmosphere; Schlenk technique;

Reference： [1]Liu, Feng; Wang, Jia-Yin; Zhou, Peng; Li, Guigen; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo [Angewandte Chemie - International Edition, 2017, vol. 56, # 49, p. 15570 - 15574][Angew. Chem., 2017, vol. 129, p. 15776 - 15780,5]

30
[ 1123885-72-2 ]
[ 119752-83-9 ]
[ 459-64-3 ]
[ 7558-02-3 ]
sulphuryl bromide [ No CAS ]
(E)-3-((4-methoxyphenyl)diazenyl)-1-((4-methoxyphenyl)sulfonyl)-1-phenyl-1,2-dihydrocyclobuta[a]naphthalen-4-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	In 1,2-dichloro-ethane at 20℃; for 3h; Inert atmosphere; Schlenk technique;

31
[ 119752-83-9 ]
ethyl 5-oxo-5-(2-(phenylethynyl)phenyl)penta-2,3-dienoate [ No CAS ]
[ 459-64-3 ]
[ 12769-73-2 ]
[ 368-91-2 ]
(E)-ethyl 4-hydroxy-3-((4-methoxyphenyl)diazenyl)-1-((4-methoxyphenyl)sulfonyl)-1-phenyl-1,2-dihydrocyclobuta[a]naphthalene-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
9%	In 1,2-dichloro-ethane at 20℃; for 1h; Inert atmosphere; Schlenk technique;

32
[ 52488-36-5 ]
[ 119752-83-9 ]
di(1H-indol-4-yl) 1,4-diazabicyclo[2.2.2]octane-1,4-diium-1,4-disulfinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); triethylamine In isopropyl alcohol at 80℃; for 20h; Inert atmosphere;	102A; 103A; 104A di(1H-indol-4-yl) 1,4-diazabicyclo[2.2.2]octane-1,4-diium-1,4-disulfinate 4-Bromo-1H-indole (6.00 g, 30.6 mmol), 1,4-diazabicyclo[2.2.2]octane-1,4-diium-1,4-disulfinate (4.41 g, 18.36 mmol), and PdCl2(AmPhos)2 (bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II), 1.084 g, 1.530 mmol) were added to isopropyl alcohol (140 mL). TEA (triethylamine, 12.80 mL, 92 mmol) was added to the solution. The reaction mixture was sparged for 5 minutes with N2 and was stirred at 80° C. for 20 hours under nitrogen. After cooling to room temperature, the mixture was filtered and concentrated to give the crude title compound. MS (ESI+) m/z 182.2 (M+H)+.

Reference： [1]Current Patent Assignee: GALAPAGOS; ABBVIE INC - US2018/244640, 2018, A1 Location in patent: Paragraph 1116; 1119; 1123

33
1-ferrocenyl-2-bromoacetylene [ No CAS ]
[ 119752-83-9 ]
2-(phenylethynyl)benzenediazonium tetrafluoroborate [ No CAS ]
C₂₆H₁₇BrFeO₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
63%	In 1,2-dichloro-ethane at 15℃; for 0.5h; Schlenk technique; Inert atmosphere; regioselective reaction;

Reference： [1]Qin, Xiao-Yan; He, Long; Li, Jing; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo [Chemical Communications, 2019, vol. 55, # 22, p. 3227 - 3230]

34
[ 119752-83-9 ]
[ 75-64-9 ]
8-iodo-1,4-dioxa-spiro[4.5]decane [ No CAS ]
N-(tert-butyl)-1,4-dioxaspiro[4.5]decane-8-sulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 8-iodo-1,4-dioxa-spiro[4.5]decane With Rieke zinc In tetrahydrofuran at 65℃; for 3.08333h; Stage #2: 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate at 20℃; for 16h; Stage #3: <i>tert</i>-butylamine Further stages;	N-(tert-Butyl)-1,4-dioxaspiro[4.5]decane-8-sulfonamide 8-Iodo-1,4-dioxaspiro[4.5]decane (21.5 g, 98% w/w, 78.6 mmol, Intermediate 41) was added to a suspension of Rieke zinc in THF (113 mL, 0.05 g/mL, 86.5 mmol) over 5 min, and 10 mL of THF was used to wash the residue in the transfer vessel into the reaction mixture. The mixture was stirred at 65° C. for 3 h. After this time, the suspension was allowed to cool and then DABSO (11.3 g, 47.2 mmol) was added, and the mixture was stirred at rt for 16 h. After this time, the mixture was filtered through Celite, and the filter cake was washed with THF. The filtrate and wash were combined and then concentrated to afford the crude zinc sulfinate as a beige foam. N-Chlorosuccinimide (7.4 g, 56 mmol) was added to a suspension of the crude zinc sulfinate described above (29.9 g, 74% w/w, 55.7 mmol) in DCM (280 mL), and the resulting mixture was stirred at rt for 1 h. After his time, Celite was added and the mixture was filtered. The filter cake was washed with DCM, and then the filtrate and wash were combined and concentrated. The concentrate was diluted with THF (115 mL), and the solution was cooled to 0-5° C. tert-Butylamine (23 mL, 220 mmol) was then added in one portion, and the resulting mixture was stirred and allowed to warm to rt over 18 h. After this time, the mixture was diluted with water and EtOAc. The layers were mixed and then separated, and the aqueous layer was extracted three times with EtOAc. The organic layers were combined, washed with brine, dried with anhydrous MgSO4, filtered, and then concentrated. The concentrate was then purified by silica gel chromatography (20-60% EtOAc/hexanes) to afford the title compound as a colorless solid.

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US2019/382349, 2019, A1 Location in patent: Paragraph 0361-0362

35
[ 119752-83-9 ]
C₃₃H₃₄BF₅N₂ [ No CAS ]
C₃₃H₃₄BF₅N₂O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	In benzene-d6 at 20℃; for 0.0333333h;

Reference： [1]Chen, Chaohuang; Daniliuc, Constantin G.; Erker, Gerhard; Kehr, Gerald [Angewandte Chemie - International Edition, 2021, vol. 60, # 36, p. 19905 - 19911][Angew. Chem., 2021, vol. 133, # 36, p. 20058 - 20064]

36
[ 119752-83-9 ]
C₁₇H₁₄BF₉N₂ [ No CAS ]
C₁₇H₁₄BF₉N₂O₂S [ No CAS ]
C₁₇H₁₄BF₉N₂O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
57.447 % de	In dichloromethane at 20℃; for 0.0833333h; Inert atmosphere; Overall yield = 85 percent; Overall yield = ~ 21 mg;

Reference： [1]Chen, Chaohuang; Daniliuc, Constantin G.; Erker, Gerhard; Kehr, Gerald [Journal of the American Chemical Society, 2021, vol. 143, # 50, p. 21312 - 21320]

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[ 119752-83-9 ]

Piperazines

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4-Methylpiperazine-1-sulfonic acid

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[ 119752-83-9 ] Synthesis Path-Downstream 1~36

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