[ CAS No. 25055-84-9 ] {[proInfo.proName]}

Name: 25055-84-9|2-(3-Methyl-3H-diazirin-3-yl)ethyl 4-methylbenzenesulfonate|97%
Brand: Ambeed
SKU: A133772
Rating: 94 (30 reviews)

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Cat. No.: {[proInfo.prAm]}

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Quality Control of [ 25055-84-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 25055-84-9 ]

SDS Specification

Alternatived Products of [ 25055-84-9 ]

Product Details of [ 25055-84-9 ]

CAS No. :	25055-84-9	MDL No. :	MFCD25961524
Formula :	C₁₁H₁₄N₂O₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZQMGXQUJVZNBT-UHFFFAOYSA-N
M.W :	254.31	Pubchem ID :	14654049
Synonyms :

Calculated chemistry of [ 25055-84-9 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.44
TPSA :	76.47 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.559 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.123 mg/ml ; 0.000484 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0249 mg/ml ; 0.0000979 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.26

Safety of [ 25055-84-9 ]

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 25055-84-9 ]

* 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 [ 25055-84-9 ]

[ 25055-84-9 ] Synthesis Path-Downstream 1~33

1
[ 19879-84-6 ]
[ 25055-84-9 ]
[ 129451-60-1 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 3129 - 3134

2
2,3,4,6-tetra-O-acetyl-1-thio-D-galactopyranose [ No CAS ]
[ 25055-84-9 ]
[ 129451-65-6 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 3129 - 3134

3
[ 28170-13-0 ]
[ 25055-84-9 ]
[ 136353-73-6 ]

Reference： [1]Carbohydrate Research,1991,vol. 214,p. 35 - 41

Yield	Reaction Conditions	Operation in experiment
	With dmap; triethylamine; In dichloromethane; at 0 - 20℃; for 3.0h;	General procedure: [0229] Tosylation or brosylation of alcohols: To a solution of alcohol (1 equiv.), Et3N (1.5-2.0 equiv.), and N, N-dimethylamino-pyridine (DMAP, 0.5-1 equiv.) in CH2C12 was slowly added a solution of p- toluenesulfonic chloride (TsCl) or 4-bromobehzene-l-sulfonyl chloride (BsCl) (1.1-1.3 equiv.) in CH2CI2 at 0 C. The reaction mixture was stirred at 0 C for 1 h, and then warmed to room temperature for another 3 h. After diluted with water, the reaction mixture was extracted with more CH2Cl2. The organic layer was combined, dried (Na2S04), filtered, and concentrated to yield the crude product, which was then purified by column chromatography [0252] 2-Pentyl tosylate (3h). This compound was synthesized as a colorless oil from 2- pentanol (122.0 mg, 1.384 mmol), TsCl (316.6 mg, 1.66 mmol), Et3N (280.3 mg, 2.77 mmol), and DMAP (169.0 mg, 1.384 mmol) in 92% yield by following general procedure 1.1 : 1H NMR (400 MHz, CDC13; 5H) 7.75 (d, J= 8.3 Hz, 2H), 7.30 (d,J= 8.3 Hz, 2H), 4.63 - 4.51 (m, 1H), 2.40 (s, 3H), 1.56 (dddd, J= 14.0, 10.0, 7.2, 5.4 Hz, 1H), 1.49 - 1.35 (m, 1H), 1.35 - 1.04 (m, 5H), 0.77 (t, J= 1A Hz, 3H); 13C NMR (100 MHz, CDC13, 8C) 144.57, 134.63, 129.84, 127.78, 80.55, 38.70, 21.73, 20.90, 18.28, 13.74. ESI-MS: 243.1 (M+H+), 265.1 (M+Na+).

5
[ 402820-38-6 ]
[ 25055-84-9 ]
3-(3-hydroxy-3-phenylpropyl)-4-(4-methoxyphenyl)-1-(4-[2-(3-methyl-3H-diazirin-3-yl)-ethylamino]methyl}phenyl)-azetidin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N-methyl-acetamide; methanol; dichloromethane; water; toluene;	3-(3-Hydroxy-3-phenylpropyl)-4-(4-methoxyphenyl)-1-(4-[2-(3-methyl-3H-diazirin-3-yl)ethylamino]methyl}phenyl)azetidin-2-one 100 mg of 1-(4-aminomethylphenyl)-3-(3-hydroxy-3-phenylpropyl)-4-(4-methoxy-phenyl)azetidin -2-one are dissolved in 5 ml of dimethylformamide and stirred with 2-(3-methyl-3H-diazirin-3-yl)ethyl toluene-4-sulfonate under subdued light at 60-70 C. for 6 h. Water is added and, after extraction with ethyl acetate, the solvent is removed in vacuo. Then dry toluene is added and the mixture is concentrated in vacuo twice. The crude product is purified on silica gel using dichloromethane/methanol =20:1 as mobile phase. MS (ESI): 499 (M+H+) [C30H34N4O3 M=498].

Reference： [1]Patent: US2002/39774,2002,A1

6
[ 773837-37-9 ]
[ 25055-84-9 ]
[ 1255731-57-7 ]

Reference： [1]Synthesis,2010,p. 2997 - 3003

7
[ 98-59-9 ]
[ 25055-82-7 ]
[ 25055-84-9 ]

Yield	Reaction Conditions	Operation in experiment
428 mg	With pyridine; at 0 - 4℃; for 24h;Inert atmosphere;	4-hydroxy-2-butanone (20, 1.00 g, 11.35 mmol) was pipetted into a dry flask and cooled to 0C under nitrogen atmosphere. 7N methanolic ammonia (11.2 mL, 79 mmol) was added via syringe, and the solution was allowed to stir at 0C for 3 hours. A solution of hydroxylamine-O-sulfonic acid (1.476 g, 13.05 mmol) in methanol (9.7 mL) was added dropwise, then was allowed to stir for an additional 16 hours while slowly warming to room temperature. The reaction was filtered through a sintered glass funnel, then transferred to a reaction vessel and re-cooled to 0C. Triethylamine (1.58 mL,11.35 mmol) was added, then molecular iodine (2.88 g, 11.35 mmol) was added slowly in 10 equal portions until the purple/brown color of iodine persisted in the reaction vessel. The solvent was removed under reduced pressure, and purification of the crude isolate via Kugelrohr distillation (60C, 1-3 torr) delivered the 2,2-diazirinyl intermediate as a clear oil (304 mg, 27% yield). A portion of this intermediate (300 mg, 3.00 mmol) was dissolved in dry pyridine (6 mL) and cooled to 0C in an ice bath. To this solution was added p-toluenesulfonyl chloride (628 mg, 3.30 mmol). The reaction mixture was allowed to stir for 24 hours at 0-4C, then was poured into a mixture of 37%w/v HCl (15 mL) and ice (80 mL). The resulting suspension was extracted 3x with ether, then the pooled organic layers were washed with 1N HCl solution, 1N NaOH solution, water, and brine. The organic extract was dried over MgSO4, vacuum filtered, and concentrated to a clear oil (428 mg, 15% yield over 3 steps) used without further purification. TLC Rf (2:1 hex:EtOAc) = 0.6. 1HNMR (500 MHz, CDCl3) delta 7.82 (d, J = 7.9 Hz, 2H), 7.37 (d, J= 7.9 Hz, 2H), 3.96 (t, J = 6.4 Hz, 2H), 2.46 (s, 3H), 1.68 (t, J= 6.4 Hz, 2H), 1.01 (s, 2H).

Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 10777 - 10782
[2]Synthesis,2010,p. 2997 - 3003
[3]Journal of Medicinal Chemistry,2011,vol. 54,p. 7363 - 7374
[4]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 1538 - 1544
[5]Angewandte Chemie - International Edition,2017,vol. 56,p. 2744 - 2748
Angew. Chem.,2017,vol. 129,p. 2788 - 2792,5
[6]Organic and Biomolecular Chemistry,2019,vol. 17,p. 6369 - 6373

8
[ 889108-22-9 ]
[ 25055-84-9 ]
[ 1339804-10-2 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 7363 - 7374

9
[ 1579956-90-3 ]
[ 25055-84-9 ]
[ 1579957-03-1 ]

Yield	Reaction Conditions	Operation in experiment
45%	With sodium hydrogencarbonate; In N,N-dimethyl-formamide; at 50℃; for 16.0h;	Thiourea 17 (100 mg, 0.318 mmol) was dissolved in dry DMF (1.9 mL) and heated to 50C. Sodium bicarbonate (53 mg, 0.636 mmol) was added, followed by alkylating agent 21 (121mg, 0.477 mmol). Reaction was allowed to stir for 16h at 50C. Reaction mixturewas diluted with sat. aq. NH4Cl, causing a white precipitate to form. The suspension was extracted with EtOAc 3x, then the organic layer was washed 2x with water and 1x with brine. The organic extract was dried over MgSO4, vacuum filtered, and concentrated, leaving an impurewhite solid. Trituration with diethyl ether furnished the desired product as 57mg of a white solid (45% yield). 1H NMR (400 MHz, DMSO-d6)δ 9.93 (s, 1H), 7.85 (d, J = 8.5 Hz, 1H), 6.72 (dd, J = 8.5, 2.4Hz, 1H), 6.64 (d, J = 2.4 Hz, 1H), 5.86 (ddt, J = 16.6, 10.4, 5.1Hz, 1H), 5.21 (d, J = 10.4 Hz, 1H), 5.11 (d, J = 16.6 Hz, 2H),4.57 (d, J = 5.1 Hz, 2H), 3.21 (t, J = 7.6 Hz, 2H), 2.67 (s, 2H),1.80 (t, J = 7.6 Hz, 2H), 1.26 (s, 6H), 1.09 (s, 3H).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 1538 - 1544

10
[ 1579956-91-4 ]
[ 25055-84-9 ]
[ 1579956-92-5 ]

Yield	Reaction Conditions	Operation in experiment
16%	With caesium carbonate; In N,N-dimethyl-formamide; at 70℃; for 1.0h;	Phenolintermediate 18a (30 mg, 0.085mmol), alkylating agent 21 (16 mg,0.063 mmol), and cesium carbonate (37 mg, 0.113 mmol) were combined in dry DMF(0.3 mL). The reaction was capped andheated to 70C for 1 hour. The reaction mixture was diluted with water, and extracted 2x with diethyl ether. The organic layer was then washed with water and brine, dried over MgSO4, vacuum filtered, and concentrated. The resulting residue was purified via flash chromatography (0-10% EtOAc:hex) to furnish the product as a white solid (4 mg,16% yield). 1H NMR (400 MHz, CDCl3) δ 8.08 (d, J =8.6 Hz, 1H), 6.83 (dd, J = 8.6, 2.4 Hz, 1H), 6.75 - 6.64 (m, 2H), 5.92(ddt, J = 15.9, 10.7, 5.5 Hz, 1H), 5.37 - 5.22 (m, 2H), 5.16 (d, J= 6.5 Hz, 2H), 4.65 (d, J = 5.5 Hz, 2H), 3.93 (t, J = 6.3 Hz,2H), 2.74 (s, 2H), 1.84 (t, J = 6.3 Hz, 2H), 1.37 (s, 6H), 1.14 (s, 3H).ESI+MS m/z = 435.2 (M + H+),457.2 (M + Na+).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 1538 - 1544

11
[ 1579957-02-0 ]
[ 25055-84-9 ]
[ 1579957-04-2 ]

Yield	Reaction Conditions	Operation in experiment
64%	With caesium carbonate; In N,N-dimethyl-formamide; at 75℃; for 4.0h;	Phenolintermediate 18a (30 mg, 0.085mmol), alkylating agent 21 (16 mg,0.063 mmol), and cesium carbonate (37 mg, 0.113 mmol) were combined in dry DMF(0.3 mL). The reaction was capped andheated to 70C for 1 hour. The reaction mixture was diluted with water, and extracted 2x with diethyl ether. The organic layer was then washed with water and brine, dried over MgSO4, vacuum filtered, and concentrated. The resulting residue was purified via flash chromatography (0-10% EtOAc:hex) to furnish the product as a white solid (4 mg,16% yield). 1H NMR (400 MHz, CDCl3) δ 8.08 (d, J =8.6 Hz, 1H), 6.83 (dd, J = 8.6, 2.4 Hz, 1H), 6.75 - 6.64 (m, 2H), 5.92(ddt, J = 15.9, 10.7, 5.5 Hz, 1H), 5.37 - 5.22 (m, 2H), 5.16 (d, J= 6.5 Hz, 2H), 4.65 (d, J = 5.5 Hz, 2H), 3.93 (t, J = 6.3 Hz,2H), 2.74 (s, 2H), 1.84 (t, J = 6.3 Hz, 2H), 1.37 (s, 6H), 1.14 (s, 3H).ESI+MS m/z = 435.2 (M + H+),457.2 (M + Na+).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 1538 - 1544

12
[ 623-05-2 ]
[ 25055-84-9 ]
[ 1620483-11-5 ]

Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 10777 - 10782

13
[ 908072-33-3 ]
[ 25055-84-9 ]
[ 1620483-24-0 ]

Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 10777 - 10782

14
[ 25055-84-9 ]
C₄H₇N₅ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 2744 - 2748
Angew. Chem.,2017,vol. 129,p. 2788 - 2792,5

15
[ 540-38-5 ]
[ 25055-84-9 ]
C₁₀H₁₁IN₂O [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 6369 - 6373

16
[ 90048-49-0 ]
[ 25055-84-9 ]
C₁₁H₂₁N₃O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.5 g	With potassium carbonate; In acetonitrile; at 60℃; for 48.0h;	To a 0C stirred solution of intermediate (1-2) (1 g, 3.93 mmol) and tert-butyl (2S)- 2-amino-3-hydroxypropanoate (633.9 mg, 3.93 mmol) in MeCN (100 mL) was added K2CO3 (1.09 g, 7.86 mmol). The mixture stirred for 48 h at 60C before being concentrated under reduced pressure, diluted with water (100 mL) and extracted with EtOAc (3 x lOOmL). The combined organic layers were washed with water (2 x 200 mL), dried over anhydrous Na2SC>4 and after filtration, the filtrate concentrated under reduced pressure. The residue was purified by reverse phase silica gel chromatography using the following conditions: Column, Cl 8 silica gel; mobile phase, A: 0.05% formic acid in water; B: MeCN, 10% to 90% gradient in 25 min; detector, UV 200 nm.to afford compound (65) (0.50 g) as a yellow oil. ESI-MS m/z = 244.4 [M+H]+.

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 116-117

17
[ 14529-23-8 ]
[ 25055-84-9 ]
C₁₉H₃₆N₄O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1 g	With potassium carbonate; In acetonitrile; at 0 - 60℃; for 48.0h;	To a 0C stirred solution of tert-butyl (2S)-2-amino-6-[[(tert- butoxy)carbonyl]amino]hexanoate (1.19 g, 3.93 mmol) and intermediate (1-2) (1 g, 3.93 mmol) in MeCN (100 mL) was added K2CO3 (1.09 g, 7.86 mmol) in portions. The mixture was stirred for 48h at 60C before being concentrated under reduced pressure. The residue was diluted with water (100 mL) and extracted with EtOAc (3 x 100 mL). The combined organic layers were washed with water (2 x 200 mL), dried over anhydrous Na2SC>4 and after filtration, the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography, eluted with PE/EtOAc (5: 1 to 3 : 1) to afford compound (69) (1 g) as a light yellow oil. ESI-MS m/z = 385.2 [M+H]+.

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 118-119

18
[ 77215-54-4 ]
[ 25055-84-9 ]
C₁₆H₃₀N₄O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile; at 70℃; for 16.0h;	To a room temperature stirred solution of intermediate (1-2) (500 mg, 1.967 mmol) in MeCN (10 mL) was added tert-butyl (2S)-3-amino-2-[(tert- butoxycarbonyl)amino]propanoate (511.86 mg, 1.97 mmol) and K2CO3 (815.21 mg, 5.9 mmol) in portions. The mixture was stirred for 16 h at 70 C before being allowed to cool to room temperature and concentrated under reduced pressure. The residue was diluted with water (50 mL) and the aqueous layer extracted with EtOAc (3 x 50 mL). The combined organic layers were washed with water (2 x 100 mL), dried over anhydrous Na2SC>4 and after filtration, the filtrate concentrated under reduced pressure to afford compound (76) which was used in the next step without further purification. ESI-MS m/z = 343.5 [M+H]+.

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 122-123

19
[ 87120-72-7 ]
[ 25055-84-9 ]
C₁₄H₂₆N₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile; at 70℃; for 16.0h;	To a room temperature stirred solution of intermediate (1-2) (507.88 mg, 2.0 mmol) in MeCN (40 mL) was added tert-butyl 4-aminopiperidine-l-carboxylate (400 mg, 2.0 mmol) and K2CO3 (828.07 mg, 5.99 mmol) in portions. The mixture was stirred for 16 h at 70 C before being cooled to room temperature and concentrated under reduced pressure. The residue was diluted with water (50 mL) and extracted with EtOAc (3 x 50 mL). The combined organic layers were washed with water (2 x 100 mL), dried over anhydrous Na2SC>4 and after filtration, the filtrate was concentrated under reduced pressure to afford compound (79) which was used in the next step without further purification. ESI-MS m/z = 283.3 [M+H]+.

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 124

20
[ 25055-84-9 ]
[ 147081-49-0 ]
C₁₃H₂₄N₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile; at 70℃; for 16.0h;	To a room temperature stirred solution of intermediate (1-2) (600.75 mg, 2.36 mmol) in MeCN (40 mL) was added tert-butyl (3R)-3-aminopyrrolidine-l-carboxylate (400 mg, 2.15 mmol) and K2CO3 (890.43 mg, 6.44 mmol) in portions. The mixture was stirred for 16h at 70 C before being cooled down to room temperature and concentrated under reduced pressure. The residue was diluted with water (100 mL) and extracted with EtOAc (3 x 50mL). The combined organic layers were washed with water (2 x 100 mL), dried over anhydrous Na2SC>4 and after filtration, the filtrate concentrated under reduced pressure to afford compound (82) which was used in the next step without further purification. ESI-MS m/z = 257.1 [M+H]+.

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 125-126

21
2-(3-Methyl-3H-diazirin-3-yl)ethan-1-aminium 2,2,2-trifluoroacetate [ No CAS ]
[ 25055-84-9 ]
C₈H₁₅N₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile; at 70℃; for 16.0h;	To a room temperature stirred solution of intermediate (1-2) (1.41 g, 5.55 mmol) in MeCN (20 mL) was added intermediate (1-4) (500 mg, 5.04 mmol) and K2CO3 (2.11 g, 15.13 mmol) in portions. The mixture was stirred for 16 h at 70 C and after cooling to room temperature concentrated under reduced pressure. The residue was diluted with water (100 mL) and extracted with EtOAc (3 x 100 mL). The combined organic layers were washed with water (2 x 200 mL), dried over anhydrous Na2SC>4 and after filtration, the filtrate was concentrated under reduced pressure to afford compound (74) which was used for the next step without further purification. ESI-MS m/z = 182.2 [M+H]+.

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 121

22
C₂₃H₃₇N₇O₄S [ No CAS ]
[ 25055-84-9 ]
C₂₇H₄₃N₉O₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
300 mg	With potassium carbonate; In N,N-dimethyl-formamide; at 55℃; for 10.0h;Darkness;	A mixture of compound (4) obtained from compound (3) (1.2 g, 1.65 mmol), intermediate (1-2) (627.38 mg, 2.47 mmol) and potassium carbonate (458.7 mg, 3.3 mmol) in DMF (15 mL) was stirred at 55C for lOh protected from light. The mixture was diluted with ethyl acetate (50 mL) and washed with saturated brine and water. The organic layer was dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified using silica gel chromatography to give compound (5) (300 mg) as a yellow oil. m/z (ES+), [M+H]+ = 590.

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 85-86

23
C₂₈H₃₁N₅O₂ [ No CAS ]
[ 25055-84-9 ]
C₃₂H₃₇N₇O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 55℃; for 10.0h;Darkness;	A mixture of compound (8) (680 mg, 1.45 mmol), intermediate (1-2) (551 mg, 2.17 mmol) and potassium carbonate (403. lmg, 2.9 mmol) in DMF (15 mL) was stirred at 55C for lOh protected from light. The mixture was diluted with ethyl acetate (50 mL) and washed with saturated brine and water. The organic layer was dried over anhydrous sodium sulfate and concentrated under reduced pressure to give compound (9) as a yellow oil which was used directly in the next step without further purification m/z (ES+), [M+H]+ = 590.

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 87-88

24
C₁₁H₂₂N₄O₂ [ No CAS ]
[ 25055-84-9 ]
C₁₅H₂₈N₆O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 55℃; for 10.0h;Darkness;	A mixture of compound (12) (480 mg, 1.98 mmol), intermediate (1-2) (757 mg, 2.98 mmol) and potassium carbonate (550.4 mg, 3.96 mmol) in DMF (15 mL) was stirred at 55C for lOh protected from light. The mixture was diluted with ethyl acetate (50 mL) and washed with saturated brine and water. The organic layer was dried over anhydrous sodium sulfate and concentrated under reduced pressure to give compound (13) which was used directly in the next step without further purification.m/z (ES+), [M+H]+ =324

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 89-90

25
C₁₃H₂₄N₄O₃ [ No CAS ]
[ 25055-84-9 ]
C₁₇H₃₀N₆O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
150 mg	With potassium carbonate; In N,N-dimethyl-formamide; at 55℃; for 10.0h;Darkness;	A mixture of compound (16) obtained from the previous step, intermediate (1-2) (381 mg, 1.5 mmol) and potassium carbonate (278.1 mg, 2 mmol) in DMF (15 mL) was stirred at 55C for lOh protected from light. The mixture was diluted with ethyl acetate (50 mL) and washed with saturated brine and water. The organic layer was dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified using silica gel chromatography to obtain to give compound (17) (150 mg) as a yellow oil.m/z (ES+), [M+H]+ =367

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 91-92

26
[ 15231-41-1 ]
[ 25055-84-9 ]
C₁₁H₂₁N₃O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.5 g	With potassium carbonate; In acetonitrile; at 60℃; for 16.0h;	To a stirred 0C solution of intermediate (1-2) (2.30 g, 9.04 mmol) and tert-butyl 3- aminopropanoate (5.25 g, 36.18 mmol) in MeCN (30 mL) was added K2CO3 (12.50 g, 90.45 mmol). The mixture was stirred for 16h at 60C before being concentrated under reduced pressure. The residue was diluted with water (100 mL), extracted with EtOAc (3 x 100 mL). The combined organic layers were washed with water (3 x 100 mL), saturated brine (200 mL) and dried over anhydrous Na2SC>4. After filtration, the filtrate was concentrated under reduced pressure and the residue purified by silica gel column chromatography, eluted with PE/EtOAc (3 : 1) to afford compound (19) (1.5 g) as a colorless oil.ESI-MS m/z = 228.5[M+H]+.

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 93

27
[ 27532-96-3 ]
[ 25055-84-9 ]
C₁₀H₁₉N₃O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.2 g	With potassium carbonate; In acetonitrile; at 70℃; for 16.0h;	To a room temperature stirred solution of intermediate (1-2) (2 g, 7.87 mmol) and tert-butyl 2-aminoacetate hydrochloride (3.09 g, 23.59 mmol) in MeCN (20 mL) was added K2CO3 (6.53 g, 47.33 mmol) The mixture stirred at 70 C for 16h before being concentrated under reduced pressure, diluted with water (200 mL) and extracted with EtOAc (3 x 200mL). The combined organic layers were washed with water (2 x 300 mL), dried over anhydrous Na2SC>4, filtered and the filtrate concentrated under reduced pressure. The residue was purified by silica gel chromatography eluted with PE/EtOAc (3: 1) to afford compound (50) (1.2 g) as a light yellow oil.ESI-MS m/z = 214.3 [M+H]+.

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 108

28
C₁₀H₁₉N₃O₂ [ No CAS ]
[ 25055-84-9 ]
C₁₄H₂₅N₅O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
300 mg	With sodium hydride; In N,N-dimethyl-formamide; at 0℃; for 0.5h;	To a 0C stirred solution of compound (50) (1.2 g, 5.63 mmol) in DMF (10 mL) was added NaH (0.68 g, 17.10 mmol) in portions. The mixture was stirred for 0.5h at 0C before intermediate (1-2) (1.43 g, 5.63 mmol) in DMF (3 mL) was dropwise. The resulting mixture was stirred for 4h at 20 C before being quenched at 0C with sat aqueous NFLCl (40 mL). The mixture was extracted with EtOAc (3 x 30 mL), the combined organic layers washed with water (2 x 40 mL) and dried over anhydrous NaiSCri. After filtration, the filtrate was concentrated under reduced pressure and the residue purified by reverse phase silica gel chromatography using the following conditions: Column, C18 silica gel; mobile phase, A: 0.05% NH4HCO3 water, B: MeCN, 0% to 100% gradient in 25 min; detector, UV 200 nm to afford compound (51) (300 mg) as a light yellow oil.ESI-MS m/z = 296.2 [M+H]+

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 108-109

29
[ 57260-73-8 ]
[ 25055-84-9 ]
C₁₁H₂₂N₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87%	With potassium carbonate; potassium iodide; In acetonitrile; at 80℃; for 19.0h;	To a solution of/V-Boc-ethylenediamine (101 mg, 629 pmol) in MeCN (10 mL), K2CO3 (130 mg, 944 pmol), and KI (10.4 mg, 629 pmol) followed by SL-1259 (80.0 mg, 315 pmol, prepared according to J. Am. Chem. Soc. 2014, 136, 10777-10782) was added. The resulting solution was stirred at 80C for 19 hours at which point HPLC analysis indicated full consumption of starting material. The reaction mixture was filtered, and volatiles removed under reduced pressure. The crude residue was purified by silica gel chromatography (0100% MeOH/DCM) to provide 66 mg (87% yield) of amine SL-1358. NMR (400 MHz, Methanol -d4) d 3.20 (t, J = 6.2 Hz, 2H), 2.74 (t, J = 5.9 Hz, 2H), 2.61 (t, J = 7.4 Hz, 2H), 1.57 (dd, J = 8.3, 7.2 Hz, 2H), 1.44 (s, 9H), 1.03 (s, 3H). MS (SI) Calc’d for C11H23N4O2 [M+H]+ 243.18, found 243.05.
280 mg	With potassium carbonate; potassium iodide; In acetonitrile; at 70℃; for 16.0h;	To a 0 C stirred solution of tert-butyl N-(2-aminoethyl)carbamate (630.03 mg, 3.93 mmol) and intermediate (1-2) (500 mg, 1.97 mmol) in MeCN (20 mL) was added K2CO3 (543.44 mg, 3.99 mmol) and KI (32.63 mg, 0.2 mmol). The mixture was stirred for 16 h at 70 C before being concentrated under reduced pressure, diluted with water (20 mL) and extracted with EtOAc (3 x 20mL). The combined organic layers were washed with water (20 mL), dried over anhydrous Na2SC>4 and after filtration the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography, eluted with PE/EtOAc (1 : 1) to afford compound (55) (280 mg) as a light yellow oil.ESI-MS m/z = 243.3 [M+H]+.

Reference： [1]Patent: WO2020/191339,2020,A1 .Location in patent: Page/Page column 22; 73; 78
[2]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 111

30
[ 18938-60-8 ]
[ 25055-84-9 ]
C₂₂H₃₃N₃O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	With caesium carbonate; In N,N-dimethyl-formamide; at 20 - 80℃; for 1.0h;	Step VI-3: Dissolve the product from the previous step (2.1g, 8.26mmol, 1.0eq) in 40mL of DMF at room temperature,Add cesium carbonate (Cs2CO3) (8.07g, 24.78mmol, 3eq)And N-[tert-butoxycarbonyl]-L-tyrosine tert-butyl ester (4.18g, 12.39mmol, 1.5eq), react at 80C for 1 hour.After the reaction is completed, add ethyl acetate to dilute, wash with water and saturated sodium carbonate solution in turn,Dry with anhydrous sodium sulfate, concentrate in vacuo, and column chromatography to obtain 3.1 g (89%) of a pale yellow oil.

Reference： [1]Patent: CN112358414,2021,A .Location in patent: Paragraph 0160-0161; 0164

31
C₃₅H₃₄ClN₅O₃ [ No CAS ]
[ 25055-84-9 ]
5'-chloro-6-ethoxy-2'-ethynyl-4'-(1-(2-(3-methyl-3H-diazirin-3-yl)ethyl)-2,4-dioxo-8-(4-(pyrrolidin-1-yl)benzyl)-1,3,8-triazaspiro[4.5]decan-3-yl)-[1,1'-biphenyl]-3-carbonitrile [ No CAS ]

Reference： [1]Patent: WO2021/78132,2021,A1 .Location in patent: Paragraph 088

32
3-(2,3-dihydro-1H-inden-2-yl)-8-(4-(pyrrolidin-1-yl)benzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione [ No CAS ]
[ 25055-84-9 ]
3-(2,3-dihydro-1H-inden-2-yl)-1-(2-(3-methyl-3H-diazirin-3-yl) ethyl)-8-(4-(pyrrolidin-1-yl)benzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
41.9%		The compound 21 (30 mg, 0.068mmol) was dissolved in DMF, the solution was cooled to 0C, followed by addition of 60%NaH (10 mg, 0.69mmol) slowly. The reaction mixture was stirred at 0C for 30min followed by addition of 24-01 (18 mg, 0.071mmol). Then the reaction mixture was warmed to room temperature and stirred overnight. The reaction was quenched by water, extracted by EA for several time. The organic layer was combined, washed with water and brine in turn, filtrated and evaporated to give crude product which was purified with pre-TLC (DCM: MeOH=10: 1) to give 15.1 mg 24 as light yellow solid in a yield of 41.9%. 1H NMR (400 MHz, CDCl 3) δ 7.34 (d, J=8.2Hz, 2H), 7.17 (m, 4H), 6.53 (d, J=8.6Hz, 2H), 4.91 (p, J=9.0Hz, 1H), 3.97 (s, 2H), 3.49 (d, J=15.2Hz, 1H), 3.47 (d, J=15.2Hz, 1H), 3.33 (br, 2H), 3.27 (m, 4H), 3.15 (d, J=15.2Hz, 1H), 3.13 (d, J=15.2Hz, 1H), 2.00 (m, 4H), 1.76 (d, J=14.0Hz, 2H), 1.62 (t, J=7.4Hz, 2H), 1.30 (br, 2H), 1.25 (s, 2H), 1.13 (s, 3H). Mass (m/z) : 527.49 [M+H] +.

Reference： [1]Patent: WO2021/78132,2021,A1 .Location in patent: Paragraph 088

33
C₂₆H₂₈N₄O₂ [ No CAS ]
[ 25055-84-9 ]
3-(4-ethynylphenyl)-1-(2-(3-methyl-3H-diazirin-3-yl)ethyl)-8-(4-(pyrrolidin-1-yl)benzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
51.4%	With caesium carbonate; In N,N-dimethyl-formamide; at 20℃;	The compound 36-03 (25 mg, 0.058mmol), 24-01 (22 mg, 0.088mmol) and Cs 2CO 3 (38 mg, 0.116mmol) were dissolved in DMF. The reaction mixture was stirred at room temperature overnight. And then the reaction mixture was diluted by water, extracted by EA for several times. The organic phase was combined and washed by water and brine in turn, dried over Na 2SO 4, evaporated to give crude product. Which was purified by pre-TLC (DCM: MeOH=30: 1) to give 15 mg 36 as light powder in a yield of 51.4%. 1HNMR (400 MHz, CDCl 3) δ 7.56 (m, 2H), 7.39 (m, 2H), 7.29 (d, J=8.2Hz, 2H), 6.53 (d, J=8.6Hz, 2H), 3.88 (s, 2H), 3.48 (m, 2H), 3.27 (m, 4H), 3.23 (m, 2H), 3.11 (s, 1H), 2.00 (m, 4H), 1.85 (d, J=13.7Hz, 2H), 1.69 (t, J=7.6Hz, 2H), 1.30 (m, 2H), 1.25 (m, 2H), 1.32 (s, 3H). Mass (m/z) : 511.46 [M+H] +.

Reference： [1]Patent: WO2021/78132,2021,A1 .Location in patent: Paragraph 088

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P342	If experiencing respiratory symptoms:
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P378
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
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H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H226	Flammable liquid and vapour
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H228	Flammable solid
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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