[ CAS No. 62020-09-1 ] {[proInfo.proName]}

Name: 62020-09-1|Methyl 2-(methylsulfonyl)acetate|97%
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Quality Control of [ 62020-09-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 62020-09-1 ]

CAS No. :	62020-09-1	MDL No. :	MFCD00051842
Formula :	C₄H₈O₄S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQKDASVRZONLNQ-UHFFFAOYSA-N
M.W :	152.17	Pubchem ID :	2759918
Synonyms :

Calculated chemistry of [ 62020-09-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.59
TPSA :	68.82 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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	-0.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	79.3 mg/ml ; 0.521 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	48.3 mg/ml ; 0.317 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	33.5 mg/ml ; 0.22 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Safety of [ 62020-09-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 62020-09-1 ]

* 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 [ 62020-09-1 ]
Downstream synthetic route of [ 62020-09-1 ]

[ 62020-09-1 ] Synthesis Path-Upstream 1~3

1
[ 20277-69-4 ]
[ 96-34-4 ]
[ 62020-09-1 ]

Reference： [1] Journal of Organic Chemistry, 1980, vol. 45, # 8, p. 1486 - 1489

2
[ 96-32-2 ]
[ 5188-07-8 ]
[ 62020-09-1 ]

Reference： [1] Journal of Medicinal Chemistry, 1977, vol. 20, # 4, p. 540 - 547

3
[ 67-56-1 ]
[ 2274-42-2 ]
[ 62020-09-1 ]

Reference： [1] Liebigs Annalen der Chemie, 1989, p. 1007 - 1016

[ 62020-09-1 ] Synthesis Path-Downstream 1~38

1
[ 50-00-0 ]
[ 62020-09-1 ]
[ 73017-61-5 ]

Reference： [1]Patent: US2808395,1955,

2
[ 3879-26-3 ]
[ 62020-09-1 ]
[ 52098-62-1 ]

Reference： [1]Journal of Organic Chemistry,1974,vol. 39,p. 737 - 738

3
[ 3796-70-1 ]
[ 62020-09-1 ]
[ 52098-64-3 ]

Reference： [1]Journal of Organic Chemistry,1974,vol. 39,p. 737 - 738

4
[ 15918-08-8 ]
[ 62020-09-1 ]
[ 39834-01-0 ]

Reference： [1]Journal of the American Chemical Society,1973,vol. 95,p. 292 - 294

5
[ 38315-25-2 ]
[ 62020-09-1 ]
[ 59768-18-2 ]

Reference： [1]Journal of Medicinal Chemistry,1977,vol. 20,p. 540 - 547

6
[ 96-32-2 ]
[ 5188-07-8 ]
[ 62020-09-1 ]

Reference： [1]Journal of Medicinal Chemistry,1977,vol. 20,p. 540 - 547

7
[ 58-22-0 ]
[ 62020-09-1 ]
[ 3591-23-9 ]
[ 123857-90-9 ]
[ 123857-91-0 ]

Reference： [1]Liebigs Annalen der Chemie,1989,p. 1007 - 1016

8
[ 57-83-0 ]
[ 62020-09-1 ]
[ 1162-56-7 ]
[ 123931-18-0 ]
[ 123857-92-1 ]

Reference： [1]Liebigs Annalen der Chemie,1989,p. 1007 - 1016

9
[ 62020-09-1 ]
[ 98-88-4 ]
[ 65020-08-8 ]

Reference： [1]Journal of Organic Chemistry,1980,vol. 45,p. 1486 - 1489

10
[ 20277-69-4 ]
[ 96-34-4 ]
[ 62020-09-1 ]

Reference： [1]Journal of Organic Chemistry,1980,vol. 45,p. 1486 - 1489

11
[ 62020-09-1 ]
[ 106-95-6 ]
[ 123178-45-0 ]

Reference： [1]Chemistry Letters,1989,p. 737 - 740

12
[ 67-56-1 ]
[ 2274-42-2 ]
[ 62020-09-1 ]

Reference： [1]Liebigs Annalen der Chemie,1989,p. 1007 - 1016

13
[ 62020-09-1 ]
di-μ-chloro-bis-(η³-2-propyl-pent-2-enyl)-dipalladium [ No CAS ]
[ 67428-08-4 ]

Reference： [1]Journal of the American Chemical Society,1978,vol. 100,p. 3416 - 3426

14
[ 62020-09-1 ]
di-μ-chloro-bis-(η³-2-ethylidene-cyclohexyl)-dipalladium [ No CAS ]
[ 67428-18-6 ]

Reference： [1]Journal of the American Chemical Society,1978,vol. 100,p. 3416 - 3426

15
[ 62020-09-1 ]
di-μ-chloro-bis-(η³-2-methylene-cyclohexyl)-dipalladium [ No CAS ]
[ 67428-14-2 ]

Reference： [1]Journal of the American Chemical Society,1978,vol. 100,p. 3416 - 3426

16
[ 62020-09-1 ]
di-μ-chloro-bis-(η³-2-methylene-cyclohexyl)-dipalladium [ No CAS ]
[ 67428-15-3 ]

Reference： [1]Journal of the American Chemical Society,1978,vol. 100,p. 3416 - 3426

19
[ 62020-09-1 ]
[ 63149-33-7 ]
9-methanesulfonyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one [ No CAS ]

Reference： [1]Organic Preparations and Procedures International,2001,vol. 33,p. 603 - 613

20
[ 62020-09-1 ]
[ 106-96-7 ]
[ 329229-81-4 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 385 - 388

21
[ 156-60-5 ]
[ 62020-09-1 ]
methyl 1,3-dithiol-2-ylidenemethylsulfonylacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With carbon disulfide; potassium hydroxide; In N-methyl-acetamide; chloroform; water;	EXAMPLE 3: Preparation of methyl 1,3-dithiol-2-ylidenemethylsulfonylacetate (Compound No. 1) [by Process (b)] To a mixture of 15.2 g of <strong>[62020-09-1]methyl methylsulfonylacetate</strong>, 7.6 g of carbon disulfide and 200 ml of dimethylformamide, 14.0 g of potassium hydroxide was added under ice-cooling. The resultant mixture was stirred for 3 hours. Thereafter, 9.7 g of cis-1,2-dichloroethylene was added, followed by stirring at 80 C. for 4 hours. After cooling the reaction mixture, chloroform and water were added and the resulting organic layer was separated. Upon removal of the solvent by distillation under reduced pressure, 20.9 g of the title compound was obtained as pale yellow crystals. Upon recrystallization from a mixed solvent of chloroform and n-hexane, they turned to white crystals. Melting point: 166-168 C. (decomposed).

Reference： [1]Patent: US4822814,1989,A

22
[ 62020-09-1 ]
[ 1161826-12-5 ]

Yield	Reaction Conditions	Operation in experiment
51%		Synthesis 52S-Methanesulfonylmethyl^-oxo-S^-dihydro-imidazoIdelta.i-dlti ^.S.Sltetrazine-delta-carboxylic acid amide (UU-002); <n="104"/>To a solution of <strong>[62020-09-1]methanesulfonyl-acetic acid methyl ester</strong> (0.5 mul_, 3.71 mmol) in EtOH (4 ml_) was added hydrazine hydrate (216 muL, 4.45 mmol). The mixture was refluxed for 90 minutes before being cooled to room temperature, evaporated to dryness in vacuo. The resulting residue was diluted in 1 N HCI and CHCI3 to give a biphasic solution to which aqueous NaNO2 was added dropwise while at 00C. The mixture was stirred like this for 5 minutes before being extracted with CHCI3 (3 x 1 reaction volumes). The combined organic extracts were then dried (MgSO4), filtered and concentrated to give a solid residue (256 mg, 51%) which was used without further purification. 1H NMR (400 MHz, CDCI3) delta ppm: 4.27 (2H, s), 2.93 (3H, s). IR (lambdamax, cm 1): 3325.4 (w), 3009.1 (w), 2237.5 (m, N=C=O), 1791.9 (w), 1697.4 (w), 1570.1 (w), 1525.7 (w), 1450.5 (w), 1411.9 (W), 1305.8-1282.7-1126.5 (s, SO2), 922.0 (m), 906.6 (m), 769.6 (m), 634.6 (m).

Reference： [1]Patent: WO2009/77741,2009,A2 .Location in patent: Page/Page column 102-103

23
[ 110-91-8 ]
[ 6299-25-8 ]
[ 62020-09-1 ]
[ 1233339-58-6 ]

Yield	Reaction Conditions	Operation in experiment
57%		a) Methyl 2-(methylsulfonyl)acetate (7.12 g, 46.80 mmol) was dissolved in DMF (60 mL), to this was added sodium hydride (4.08 g, 85.10 mmol) and the mixture was stirred for 5 minutes before the addition of 4,6-dichloro-2-(methylthio)pyrimidine (8.3 g, 42.55 mmol). The mixture was stirred for 36 hours before the addition of morpholine (18.53 mL, 212.74 mmol), and then the reaction was stirred for 1 hour at 50 0C. The reaction was quenched with 2M HCl (100 mL), and then extracted with Et20 (3 x 100 mL). The organic layer was separated and then dried over MgSO4, filtered and then evaporated. The residue was purified by chromatography on silica eluting with a gradient of 50 to 100% EtOAc in isohexane. Fractions containing product were combined and evaporated. The residue was triturated with Et20 under sonication to afford methyl 2-(methylsulfonyl)-2-(2-(methylthio)-6- morpholinopyrimidin-4-yl)acetate (8.70 g, 57%) ; 1H NMR (400 MHz, CDC13) 2.46 (3H, s), 3.19 (3H, s), 3.70 - 3.64 (4H, m), 3.78 - 3.75 (4H, m), 3.82 (2H, s), 4.84 (IH, s), 6.49 (IH, s); m/z: (ESI+) MH+, 362.39.

Reference： [1]Patent: WO2010/73034,2010,A1 .Location in patent: Page/Page column 49

24
[ 6299-25-8 ]
[ 62020-09-1 ]
[ 1426154-32-6 ]

Yield	Reaction Conditions	Operation in experiment
58.4%		General procedure: Methyl 2-(methylsulfonyl)acetate (8.58 g, 56.39 mmol) was dissolved in DMF (100 ml),to this was added NaH (4.92 g, 102.53 mmol) and the reaction was stirred for 5min. before the addition of 4,6-dichloro-2-(methylthio)pyrimidine (10g, 51.26 mmol). The reaction was stirredfor 24 hours quenched with 2M HCl (100 ml), extracted with Et2O (3 x100 ml), the organic layer was dried over MgSO4, filtered andevaporated to afford a yellow gum. The crude product was purified by flashsilica chromatography, elution gradient 100% Et2O. Fractions wereevaporated to dryness to afford a yellow gum.The gum was triturated with Et2O to give a solid which was collected by filtration anddried under vacuum to give methyl2-(6-chloro-2-(methylthio)pyrimidin-4-yl)-2-(methylsulfonyl)acetate (9.30 g,58.4 %) as a white solid. 1H NMR (400 MHz, CDCl3)delta 7.36 (s,1H), 5.03 (s, 1H), 3.86 (s, 3H), 3.19 (s, 3H) and 2.55 (s, 3H); m/z (ES+) (M+H)+ = 311

Reference： [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 2125 - 2138
[2]Tetrahedron Letters,2014,vol. 55,p. 3851 - 3855

25
[ 1193-21-1 ]
[ 62020-09-1 ]
[ 1616974-43-6 ]

Yield	Reaction Conditions	Operation in experiment
17.3%		General procedure: Methyl 2-(methylsulfonyl)acetate (8.58 g, 56.39 mmol) was dissolved in DMF (100 ml),to this was added NaH (4.92 g, 102.53 mmol) and the reaction was stirred for 5min. before the addition of 4,6-dichloro-2-(methylthio)pyrimidine (10g, 51.26 mmol). The reaction was stirredfor 24 hours quenched with 2M HCl (100 ml), extracted with Et2O (3 x100 ml), the organic layer was dried over MgSO4, filtered andevaporated to afford a yellow gum. The crude product was purified by flashsilica chromatography, elution gradient 100% Et2O. Fractions wereevaporated to dryness to afford a yellow gum.The gum was triturated with Et2O to give a solid which was collected by filtration anddried under vacuum to give methyl2-(6-chloro-2-(methylthio)pyrimidin-4-yl)-2-(methylsulfonyl)acetate (9.30 g,58.4 %) as a white solid. 1H NMR (400 MHz, CDCl3)delta 7.36 (s,1H), 5.03 (s, 1H), 3.86 (s, 3H), 3.19 (s, 3H) and 2.55 (s, 3H); m/z (ES+) (M+H)+ = 311

Reference： [1]Tetrahedron Letters,2014,vol. 55,p. 3851 - 3855

26
[ 62020-09-1 ]
[ 3932-97-6 ]
[ 1616974-44-7 ]

Yield	Reaction Conditions	Operation in experiment
36%		General procedure: Methyl 2-(methylsulfonyl)acetate (8.58 g, 56.39 mmol) was dissolved in DMF (100 ml),to this was added NaH (4.92 g, 102.53 mmol) and the reaction was stirred for 5min. before the addition of 4,6-dichloro-2-(methylthio)pyrimidine (10g, 51.26 mmol). The reaction was stirredfor 24 hours quenched with 2M HCl (100 ml), extracted with Et2O (3 x100 ml), the organic layer was dried over MgSO4, filtered andevaporated to afford a yellow gum. The crude product was purified by flashsilica chromatography, elution gradient 100% Et2O. Fractions wereevaporated to dryness to afford a yellow gum.The gum was triturated with Et2O to give a solid which was collected by filtration anddried under vacuum to give methyl2-(6-chloro-2-(methylthio)pyrimidin-4-yl)-2-(methylsulfonyl)acetate (9.30 g,58.4 %) as a white solid. 1H NMR (400 MHz, CDCl3)delta 7.36 (s,1H), 5.03 (s, 1H), 3.86 (s, 3H), 3.19 (s, 3H) and 2.55 (s, 3H); m/z (ES+) (M+H)+ = 311

Reference： [1]Tetrahedron Letters,2014,vol. 55,p. 3851 - 3855

27
[ 62020-09-1 ]
[ 2927-71-1 ]
[ 1616974-45-8 ]

Yield	Reaction Conditions	Operation in experiment
28%		General procedure: Methyl 2-(methylsulfonyl)acetate (8.58 g, 56.39 mmol) was dissolved in DMF (100 ml),to this was added NaH (4.92 g, 102.53 mmol) and the reaction was stirred for 5min. before the addition of 4,6-dichloro-2-(methylthio)pyrimidine (10g, 51.26 mmol). The reaction was stirredfor 24 hours quenched with 2M HCl (100 ml), extracted with Et2O (3 x100 ml), the organic layer was dried over MgSO4, filtered andevaporated to afford a yellow gum. The crude product was purified by flashsilica chromatography, elution gradient 100% Et2O. Fractions wereevaporated to dryness to afford a yellow gum.The gum was triturated with Et2O to give a solid which was collected by filtration anddried under vacuum to give methyl2-(6-chloro-2-(methylthio)pyrimidin-4-yl)-2-(methylsulfonyl)acetate (9.30 g,58.4 %) as a white solid. 1H NMR (400 MHz, CDCl3)delta 7.36 (s,1H), 5.03 (s, 1H), 3.86 (s, 3H), 3.19 (s, 3H) and 2.55 (s, 3H); m/z (ES+) (M+H)+ = 311

Reference： [1]Tetrahedron Letters,2014,vol. 55,p. 3851 - 3855

28
[ 62020-09-1 ]
[ 37552-81-1 ]
methyl 2-methanesulfonyl-2-(6-(trifluoromethyl)pyrimidin-4-yl) acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
36%		Methyl 2-(methylsulfonyl)acetate (275 mg, 1.81 mmol)was dissolved in DMF (4 ml), to this was added NaH (131 mg, 3.29 mmol) and thereaction was stirred for 5 min. before the addition of4-chloro-6-(trifluoromethyl)pyrimidine (300 mg, 1.64 mmol). The reaction wasstirred overnight at room temperature, quenched with 2 M aq HCl (100 ml) andextracted with EtOAc (3 x 50 ml). The organic layer was dried over MgSO4,filtered and evaporated to afford a yellow gum. The crude product was purifiedby flash silica gel chromatography, elution gradient 0% to 50% EtOAc inheptane. Fractions were evaporated to dryness to afford methyl2-[methylsulfonyl)-2-(6-(trifluoromethyl)pyrimidin-4-yl]acetate (176 mg, 36%) asan off-white solid. 1H NMR (400 MHz DMSO-d6): delta 9.56 (s, 1H), 8.24(d, J 1.3Hz, 1H), 6.32 (s, 1H), 3.79(s, 3H) and 3.29 (s, 3H); m/z 299.03073 [MH]+ C9H10F3N2O4Srequires 299.03079

Reference： [1]Tetrahedron Letters,2014,vol. 55,p. 3851 - 3855

29
[ 948-65-2 ]
[ 62020-09-1 ]
[ 68-12-2 ]
methyl (2E)-2-(methylsulfonyl)-3-(2-phenyl-1H-indol-3-yl)acrylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
43%		General procedure: To a stirred solution of the suitable indole 11-17 (10 mmol) in dry DMF (5 mL), benzoyl chloride (1.41 g, 10 mmol) was added in a single portion. After stirring at rt for 1 h, the reaction mixture was allowed to stand at 0 C for 18-48 h. Then, a solution of the suitable active methylene reagent (11 mmol) and triethylamine (1.21 g, 12 mmol) in dry DMF (8 mL) pre-warmed at 80 C, were added in a single portion. The reaction mixture was stirred for 45 min at 90 C (for 5b and 5u: 1.5 h at 105 C; for 5v: 1.5 h at 120 C). After cooling to rt, Et3N·HCl precipitated and the resulting suspension was treated with water (50 mL). Then, work-ups 1-4 were carried out, as follows: Work-up 1 (for 2a, c-g, 3b, 4a, b, 5a-h, j, l-p, r, s, u, x, z, 6a, b, 7a, b, 8a, b): the precipitate obtained was filtered off, dried and crystallized from the suitable solvent or solvent mixture. Work-up 2 (for 4d, 5i, w, y): the precipitate was filtered off and dissolved in CH2Cl2. The organic layer was washed with water (3 * 20 mL), dried over anhydrous Na2SO4 and filtered through a pad of Florisil. After evaporation of the solvent, the crude product was purified by crystallization from ethanol. Work-up 3 (for 4c, 5k, q, t): the precipitate was filtered off, air dried, purified by chromatography (eluents: petroleum ether/ethyl acetate) and then crystallized from the suitable solvent or solvent mixture. Work-up 4 (for 2b, 3a, 5v, aa-ac): the reaction mixture was extracted with ethyl acetate (2b, 3a, 5ac) or CH2Cl2 (5v, aa, ab) (3 * 35 mL). The combined organic extracts were washed with water (5 * 30 mL), dried over anhydrous Na2SO4 and filtered through a pad of Florisil. After evaporation of the filtrate, the crude products 3a and 5v, ac were crystallized from the proper solvent(s). Conversely, the crude products of 2b and 5z, aa were purified by chromatography (eluent: petroleum ether/ethyl acetate) and then crystallized from the proper solvent mix.

Reference： [1]European Journal of Medicinal Chemistry,2015,vol. 102,p. 648 - 660

30
[ 3934-20-1 ]
[ 62020-09-1 ]
methyl 2-(2-chloropyrimidin-4-yl)-2-(methylsulfonyl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
30.3%		To a solution of <strong>[62020-09-1]methyl 2-(methylsulfonyl)acetate</strong> (3 g, 19.71 mmol) in DMF (25.3 mL) at 0 C. was added 60% sodium hydride (NaH) in oil (1.577 g, 39.4 mmol). The reaction mixture was stirred at room temperature for 5 minutes (until bubbling ceased) and 2,4-dichloropyrimidine (2.94 g, 19.71 mmol) was then added. The reaction mixture was stirred at room temperature for 16 hours. The reaction mixture was poured into 2M aqueous HCl solution (20 mL), and the aqueous phase was extracted with EtOAc (3*20 mL). The combined organic extracts were dried over MgSO4. The crude material was purified by SiO2 column chromatography (50 g SNAP column, 0% EtOAc/hexanes for 5 minutes, 0-50% EtOAc/hexanes for 30 minutes, and then 50-75% EtOAc/hexanes for 5 minutes) to afford methyl 2-(2-chloropyrimidin-4-yl)-2-(methylsulfonyl)acetate (1.58 g, 5.97 mmol, 30.3% yield).

Reference： [1]Patent: US2016/83365,2016,A1 .Location in patent: Paragraph 0896; 0897; 0898

31
[ 49844-90-8 ]
[ 62020-09-1 ]
methyl 2-(methylsulfonyl)-2-(2-(methylthio)pyrimidin-4-yl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
8.92%		To a solution of <strong>[62020-09-1]methyl 2-(methylsulfonyl)acetate</strong> (3 g, 19.71 mmol) in DMF (25.3 mL) at 0 C. was added 60% sodium hydride (1.577 g, 39.4 mmol). The reaction mixture was stirred at room temperature for 5 minutes (until bubbling had ceased) and 4-chloro-2-(methylthio)pyrimidine (3.17 g, 19.71 mmol) was then added. The reaction mixture was stirred at room temperature for 16 hours and then neutralized with 2M aqueous HCl solution to pH 7 and extracted with EtOAc (3*20 mL). The combined extracts were dried over MgSO4, filtered and concentrated under reduced pressure. The crude material was purified by SiO2 column chromatography (50 g SNAP column, 0% EtOAc/hexanes for 5 minutes, 0-50% EtOAc/hexanes for 30 minutes, and 50-75% EtOAc/hexanes for 5 minutes) to afford methyl 2-(methylsulfonyl)-2-(2-(methylthio)pyrimidin-4-yl)acetate (0.486 g, 1.759 mmol, 8.92% yield).

Reference： [1]Patent: US2016/83365,2016,A1 .Location in patent: Paragraph 0907; 0908

32
[ 62020-09-1 ]
4-bromo-2-(cyclopropylamino)-5-fluoro-3-methylbenzaldehyde [ No CAS ]
7-bromo-1-cyclopropyl-6-fluoro-8-methyl-3-(methylsulfonyl)quinolin-2(1H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77%	With piperidine; In ethanol; at 80℃; for 18h;	To a solution of 4-bromo-2-(cyclopropylamino)-5-fluoro-3-methylbenzaldehyde (170 mg, 0.62 mmol) and MeS02CH2COOMe (167 mg, 1 .1 mmol) in EtOH (8 mL) was added piperidine (162 mg, 1 .9 mmol). Then the reaction mixture was stirred at 80 C for 18 hours. After the reaction was complete, the resulting mixture was concentrated in vacuum. The residue was purified by TLC (Developer: PE: EtOAc= 1 :1 ) to give the product (180 mg, yield: 77.0 %) as a yellow solid. 1H NMR (400 MHz, CD3OD-c/4) delta 8.55 (s, 1 H), 7.64 (d, J= 8 Hz, 1 H), 3.68-3.63 (m, 1 H), 3.35 (s, 3H), 2.89 (s, 3H), 1 .32-1 .27 (m, 2H), 0.63-0.59 (m, 2H)

Reference： [1]Patent: WO2016/20836,2016,A1 .Location in patent: Page/Page column 76

33
(S)-methyl 2-{(R)-4-[(tert-butoxycarbonyl)-amino]-3-oxoisothiazolidin-2-yl}-3-methylbutanoate [ No CAS ]
[ 62020-09-1 ]
(2S)-methyl 2-((2R)-2-((tert-butoxycarbonyl)amino)-3-((2-methoxy-1-(methylsulfonyl)-2-oxoethyl)thio)propanamido)-3-methylbutanoate [ No CAS ]
(3S,6R,12R,15S)-trimethyl 6,12-bis((tert-butoxycarbonyl)amino)-2,16-dimethyl-9-(methylsulfonyl)-5,13-dioxo-8,10-dithia-4,14-diazaheptadecane-3,9,15-tricarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58%; 12%	In methanol; at 24℃;pH 7.0;	General procedure: To a stirred solution of the sulfenyl amide peptide 1 (20 mg,0.060 mmol) in 3 mL of 3:1 methanol:HEPES buffer (HEPES,50 mM, NaCl, 100 mM, EDTA, 1 M, pH 7.0) was added the sulfone-containing nucleophile (1.1 equiv) and the mixture stirred at room temperature (24 C). When the reaction was judged completeby TLC analysis, methanol was completely removed by blowinga stream of nitrogen gas on the solution, and the resulting aqueous solution extracted with ethyl acetate or dichloromethane(2 2 mL). The combined organic layers were dried over anhydrous Na2SO4 and concentrated by rotary evaporation. The products were isolated by column chromatography on silica gel eluted with mixtures of either ethyl acetate-hexane or methanol-dichloromethane. 2S)-Methyl 2-((2R)-2-((tert-butoxycarbonyl)amino)-3-((2-methoxy-1-(methylsulfonyl)-2-oxoethyl)thio)propanamido)-3-methylbutanoate (2b) Colorless oil (17 mg, 58%) Rf = 0.32 (30% ethyl acetate/hexanes). 1H NMR (CDCl3, 500 MHz) delta 7.16 (d, J = 8.5 Hz, 0.5H), delta 6.84 (d, J = 8.5 Hz, 0.5H), delta 5.49-5.54 (m, 1H), delta 4.86 (s, 0.5H), delta 4.80 (s, 0.5H), delta 4.48-4.53 (m, 2H), delta 3.86 (s, 1H), delta 3.85 (s, 2H), delta 3.74 (s, 1H), delta 3.73 (s, 2H), delta 3.41-3.45 (m, 0.5H), delta 3.28 (s, 1.5H), delta 3.24 (s, 1.5H), delta 3.07-3.18 (m, 1H), delta 2.17-2.24 (m, 1H), delta 1.46 (s, 5H), delta 1.45 (s, 4H), delta 0.90-0.96 (m, 6H); 13C NMR (CDCl3, 150 MHz) delta 171.9, 169.9, 169.8, 165.4, 164.9, 155.5, 155.1, 80.8, 80.5, 69.2, 57.4, 57.3, 54.3, 54.0, 53.9, 53.1, 52.3, 52.2, 37.2, 36.9, 36.5, 36.3, 30.9, 29.7, 28.3, 28.2, 18.9, 17.5; IR (cm-1) 3357, 3016, 2769, 2929, 1742, 1677, 1487, 1377, 1315, 1217, 1162, 756, 667; HRMS (ESI-TOF, [M+H]+) m/z calcd for C18H33N2O9S2 485.1627, found 485.1635.

Reference： [1]Bioorganic and Medicinal Chemistry,2016,vol. 24,p. 2631 - 2640

34
[ 10397-13-4 ]
[ 62020-09-1 ]
C₁₂H₁₆ClN₃O₅S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
500 mg	With sodium hydride; In dimethyl sulfoxide; at 120℃; for 0.25h;Microwave irradiation;	A mixture of compound 1-b (1.4 g, 6 mmol), methyl 2-(methylsulfonyl) acetate (1.0 g, 6.6 mmol), sodium hydride (500 mg, 12 mmol) and dimethylsulfoxide (30 mL) was added to a sealed tube and stirred at 120C under microwave for 15 minutes. The reaction was completed, the mixture was cooled to room temperature and extracted with ethyl acetate. The combined organic phase was separated and concentrated under reduced pressure to give crude product which was purified by Combi-flash column chromatography to give compound 1-c (500 mg). Purity: 95%. Spectrum data: MS m/z(ESI): 350[M+H]+.
500 mg	With sodium hydride; In dimethyl sulfoxide; at 120℃; for 0.25h;Sealed tube; Microwave irradiation;	A mixture of compound X-b (1.4 g, 6 mmol), methyl 2-(methylsulfonyl) acetate (1.0 g, 6.6 mmol), sodium hydride (500 mg, 12 mmol), and dimethylsulfoxide (30 mL) was added to a sealed tube, stirred at 120 C. under microwave for 15 minutes. After the reaction was completed, the mixture was cooled to ambient temperature and extracted with ethyl acetate. The organic phases were separated and combined, and concentrated under reduced pressure to obtain the crude product, which was purified by Combi-flash column chromatography to give compound X-c (500 mg). Purity: 95%, MS m/z (ESI): 350[M+H]+.

Reference： [1]Patent: EP3235816,2017,A1 .Location in patent: Paragraph 0112; 0114
[2]Patent: US2019/152964,2019,A1 .Location in patent: Paragraph 0384; 0387; 0388

35
[ 62020-09-1 ]
4-diphenylamino-2-aminobenzaldehyde [ No CAS ]
7-(diphenylamino)-3-(methylsulfonyl)quinolin-2(1H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
13.8%	With piperidine; In ethanol; for 1.5h;Reflux;	144 mg (0.50 mmol) of 4-diphenylamino-2-aminobenzaldehyde, 0.76 g (5.0 mmol) of <strong>[62020-09-1]methyl methanesulfonylacetate</strong>,0.20 mL (2.0 mmol) of piperidine is added to 5 mL of ethanol,Heated to reflux for 1.5 hours. After completion of the reaction, concentratePurification on silica gel column(Developing solvent; ethyl acetate / hexane, chloroform / methanol),The desired compoundIt was obtained at 27 mg (13.8% yield).

Reference： [1]Patent: JP2019/38987,2019,A .Location in patent: Paragraph 0189; 0190

36
[ 62020-09-1 ]
methyl 2-diazo-2-(methylsulfonyl)acetate [ No CAS ]

Reference： [1]Chemical Communications,2019,vol. 55,p. 2027 - 2030

37
[ 62020-09-1 ]
2-chloro-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-1,6-naphthyridin-7(6H)-one [ No CAS ]
methyl 2-(8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-7-oxo-6,7-dihydro-1,6-naphthyridin-2-yl)-2-(methylsulfonyl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
23%	With caesium carbonate; In dimethyl sulfoxide; at 20 - 100℃; for 14h;	To a solution of 2-chloro-8-(4-chlorophenyl)-6-(2-methyl-2H- indazol-5-yl)-l,6-naphthyridin-7(6H)-one (200 mg, 0.47 mmol, 1.0 eq., as synthesized in Example 209) in DMSO (3.0mL) was added CS2CO3 (308 mg, 0.95 mmol, 2.0 eq.) and methyl 2-(m ethyl sulfonyl)acetate (144 mg, 0.95 mmol, 2.0 eq.) at room temperature. The reaction mixture was stirred at 100 C for 14 hrs. The resulting mixture was poured into ice water, the reaction mixture was extracted with EtOAc (20 mL x 3), the combined organic layers were washed with brine (20 mL), dried over Na2S04 and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel to give methyl 2-(8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-7-oxo-6,7-dihydro- l,6-naphthyridin-2-yl)-2-(methylsulfonyl)acetate (70 mg, yield 23%) as a yellow solid. LC-MS (ESI): m/z 537 [M+H]+.

Reference： [1]Patent: WO2019/191470,2019,A1 .Location in patent: Paragraph 00922; 00923; 00924

38
[ 62020-09-1 ]
[ 74-88-4 ]
[ 23550-42-7 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 5h;	To a solution of compound 131-1 (600 mg, 3.94 mmol, 1 eq) and Mel (2.24 g, 15.77 mmol, 1 mL, 4 eq) in DMF (8 mL) was added K2CO3 (1.63 g, 11.83 mmol, 3 eq). The mixture was stirred at 20C for 5 hr. The reaction mixture was quenched with H20 (10 mL), extracted with EA (15 mL3). The combined organic phase was washed with H20 (5 mL) and brine (5 mL2), dried over Na2S04, filtered and concentrated in vacuum. The crude product was used for the next step directly. 1HNMR confirmed that compound 131-2 (525 mg, crude) was obtained. 1H NMR (400 MHz, CDCf) d 3.82 (s, 3H), 3.05 (s, 3H), 1.66 (s, 6H).

Reference： [1]Patent: WO2019/222431,2019,A1 .Location in patent: Paragraph 00518

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Technical Information

• Acyl Group Substitution • Alcohols Convert Acyl Chlorides into Esters • Alcoholysis of Anhydrides • Amines Convert Esters into Amides • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complex Metal Hydride Reductions • Convert Esters into Aldehydes Using a Milder Reducing Agent • Decarboxylation of 3-Ketoacids Yields Ketones • Deprotection of Cbz-Amino Acids • Ester Cleavage • Ester Hydrolysis • Grignard Reagents Transform Esters into Alcohols • Halogenation • Hantzsch Pyridine Synthesis • Heat of Combustion • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Nucleophilicity of Sulfur Compounds • Oxidation States of Sulfur Compounds • Preparation of Phosphorus and Sulfur Ylides • Ramberg-Bäcklund Reaction • Reactions of Amines • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Specialized Acylation Reagents-Carbodiimides and Related Reagents • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • Transesterification

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[ 62020-09-1 ]

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	Inquiry	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ item.pr_usastock ]}		{[ item.pr_chinastock ]}	{[ item.pr_remark ]}

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H200	Unstable explosive
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H311	Toxic in contact with skin
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H316	Causes mild skin irritation
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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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[ 62020-09-1 ] Synthesis Path-Upstream 1~3

[ 62020-09-1 ] Synthesis Path-Downstream 1~38

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Aliphatic Chain Hydrocarbons

Esters

Sulfones

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[ 62020-09-1 ]