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Chemistry
Organic Building Blocks
Amines
acetamide
2-Chloro-N-(methylsulfonyl)acetamide
Chemistry
Pharmaceutical Intermediate
Organic Building Blocks
Respiratory Tract
Amines
Chlorides Amides Sulfamides Aliphatic Chain Hydrocarbons Selexipag
acetamide

[ CAS No. 202658-88-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 202658-88-6
Chemical Structure| 202658-88-6
Structure of 202658-88-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 202658-88-6 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 202658-88-6 ]

CAS No. :202658-88-6 MDL No. :MFCD20637131
Formula : C3H6ClNO3S Boiling Point : -
Linear Structure Formula :- InChI Key :BKLFBPWLPOUGTM-UHFFFAOYSA-N
M.W : 171.60 Pubchem ID :23596666
Synonyms :

Calculated chemistry of [ 202658-88-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.3
TPSA : 71.62 Ų

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) : -7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.1
Log Po/w (XLOGP3) : -0.27
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : -1.04
Log Po/w (SILICOS-IT) : -0.26
Consensus Log Po/w : -0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.54
Solubility : 50.0 mg/ml ; 0.291 mol/l
Class : Very soluble
Log S (Ali) : -0.78
Solubility : 28.8 mg/ml ; 0.168 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.21
Solubility : 10.6 mg/ml ; 0.0618 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 202658-88-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P301+P312-P303+P361+P353-P304+P340-P305+P351+P338-P310 UN#:3261
Hazard Statements:H302-H314-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 202658-88-6 ]

* 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 [ 202658-88-6 ]

[ 202658-88-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 3144-09-0 ]
  • [ 79-04-9 ]
  • [ 202658-88-6 ]
YieldReaction ConditionsOperation in experiment
94% In ethyl acetate; at 65℃; for 12h;Large scale; In a 2-liter reaction flask, 1 liter of ethyl acetate and 66 grams of methylsulfonamide were added, and 109 grams of chloroacetyl chloride was gradually added; the temperature was gradually increased to 65C for 12 hours until the end of the reaction.The reaction solution gradually cooled to 0 degree, and a large amount of white solid precipitated; it was filtered and dried to obtain 112 g of solid SLP-10b (X=Cl).Yield: 94%.H NMR (400MHz, CDCl3): delta 4.02 (s, 2H), 3.28s, 3H)ESI/MS+(m/z):171
74% In acetic acid butyl ester; for 8h;Heating / reflux; 26.8 mol of chloroacetyl chloride and 25.5 mol of methanesulfonamide in 10.2 L of butyl acetate are slowly boiled at reflux. After 8 h, the mixture is cooled to 20 C. The precipitated solid is filtered off and stirred in 4 L of butyl acetate. The precipitated solid is dried at 50 C. in a fan-assigned drying cabinet. Yield 74%
14 g In acetic acid butyl ester; at 125℃; for 16h; Methane sulfonamide (10 gm) and n-butylacetate (80 mL) were charged into a 250 mL round bottom flask at 30C. Chloroacetylchloride (21 .37 gm) was added slowly over a period of 10 minutes at 30C. Temperature of the reaction mass was raised to 125C and maintained reflux for 16 hours. Progress of the reaction was monitored by TLC and after completion of the reaction the mass was cooled to 20C and stirred for 1 hour at 20C. Reaction mass was filtered and the wet solid was washed with n- butylacetate (10 mL). The wet solid was taken into another 100 mL round bottom flask and n-butylacetate (50 mL) was added and stirred for 30 minutes at 20C. The precipitation was filtered and the solid was suck dried. The material was dried at 45 under vacuum for 5 hours to yield 14 gm of title compound.
Reference： [1]Patent: CN106316967,2017,A .Location in patent: Paragraph 0063; 0108; 0109; 0110; 0111; 0112
[2]Patent: US6995262,2006,B1 .Location in patent: Page/Page column 63
[3]Patent: WO2017/29594,2017,A1 .Location in patent: Page/Page column 19
  • 2
  • potassium 2,3,3-trimethylindole-5-sulfonate [ No CAS ]
  • [ 202658-88-6 ]
  • [ 324745-40-6 ]
YieldReaction ConditionsOperation in experiment
53% In sulfolane; at 130℃; for 5.83333h; 2.5 mol of G and 2.5 mol of H in 1.3 L of sulfolane are heated at 130 C. After 5 h and 50 min, the mixture is cooled to 50 C. 2.5 L of acetone are added and the mixture is further cooled to room temperature. The precipitated solid is filtered off and washed with acetone. The precipitated solid is stirred in 1.6 L of warm demineralized water. 1.6 L of ethanol are added and the mixture is cooled. The precipitated solid is filtered off and washed with ethanol. Yield: 53%
Reference： [1]Patent: US6995262,2006,B1 .Location in patent: Page/Page column 63-64
  • 3
  • [ 202658-88-6 ]
  • C3H5Cl2NO2S [ No CAS ]
Reference： [1]Chemical Science,2016,vol. 7,p. 3317 - 3324
  • 4
  • [ 475086-75-0 ]
  • [ 202658-88-6 ]
  • Selexipag [ No CAS ]
YieldReaction ConditionsOperation in experiment
89.7% With potassium tert-butylate; In tetrahydrofuran; at 0 - 5℃; for 1h; To the reaction flask was added 4-[(5,6-diphenylpyrazin-2-yl)(isopropyl)amino]-1-butanol (100 g, 1 eq), THF (1 L), Stir and dissolve;Cooling to 0-5 C; potassium tert-butoxide (155.21 g, 5 eq) was added in portions, temperature control 0-5 C;N-(Chloroacetyl)methylsulfonamide (142 g, 3 eq) was dissolved in tetrahydrofuran (500 mL).Dropped into the above reaction bottle, the temperature is controlled at 0-5 C,The addition is completed in about 1 hour; after the reaction is completed, the reaction is stopped;The reaction solution was concentrated to dryness and dichloromethane (1L) was added.Water (1L); adjust the pH to 5-6 with 1M hydrochloric acid, dispense,The aqueous phase was extracted with dichloromethane (500 mL).The organic phase was washed with water (1 L). The organic phase was concentrated to dryness, anhydrous ethanol (1 L) was added, and the crystals were stirred to give 93.69 g.89.7%, purity 98.5%.
890 mg Potassium tertiary butoxide (700 mg) and dimethylsulfoxide (50 mL) were charged into a 100 mL round bottom flask at 30C. 4-[N-(5,6-diphenylpyrazin-2-yl)-N- isopropylamino]-1 -butanol (1 gm) at 28 C and the resulted mixture was stirred for 15 minutes. <strong>[202658-88-6]2-chloro-N-(methylsulfonyl)acetamide</strong> (1 .2 gm) was added at the resulted was added at the resulted mixture was stirred at 30C for 16 hours. Progress of the reaction was monitored by TLC and after completion of the reaction the reaction mass was poured into cold water and pH was adjusted to 6.5 with 1 N hydrochloric acid (-15 mL). The aqueous layer was extracted with ethylacetate, dried over anhydrous magnesium sulphate and then concentrated. The residue was purified by silica gel column chromatography using 2% Methanol in DCM as eluent to obtain 890 mg of Selexipag.
Reference： [1]Patent: CN109384734,2019,A .Location in patent: Paragraph 0058-0060
[2]Patent: WO2017/29594,2017,A1 .Location in patent: Page/Page column 20; 21
  • 5
  • [ 475086-75-0 ]
  • [ 202658-88-6 ]
  • C25H30N4O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With potassium tert-butylate; In 1-methyl-pyrrolidin-2-one; at 20℃; for 12h;Large scale; In a 10-liter reaction kettle, 192 g of SLP-9 was dissolved in 2 liters of N-methylpyrrolidone; 67 g of potassium tert-butoxide was slowly added, and then 112 g of SLP-10b (0.7 mol) was added in portions; stirring at room temperature 12 Hours to the end of the reaction.Slowly cool to 0 C., add 2 kg of ice water and add 3 liters of ethyl acetate, stir and stand for phase separation; the organic phase is dried over anhydrous sodium sulfate, filtered, and concentrated to obtain the crude product; the crude product is ethyl acetate/ The petroleum ether crystallized and concentrated to give 219 g of a pale yellow solid SLP-11 (Siripag).Yield: 83%, purity 99.2%.
Reference： [1]Patent: CN106316967,2017,A .Location in patent: Paragraph 0063; 0118; 0119; 0120

Tags: 202658-88-6 synthesis path| 202658-88-6 SDS| 202658-88-6 COA| 202658-88-6 purity| 202658-88-6 application| 202658-88-6 NMR| 202658-88-6 COA| 202658-88-6 structure

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Selexipag

Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • General Reactivity • Grignard Reaction • Heat of Combustion • Hiyama Cross-Coupling Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Ugi Reaction
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