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

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3d Animation Molecule Structure of 202658-88-6
Chemical Structure| 202658-88-6
Chemical Structure| 202658-88-6
Structure of 202658-88-6 * Storage: {[proInfo.prStorage]}
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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:
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.

  • Upstream synthesis route of [ 202658-88-6 ]
  • Downstream synthetic route of [ 202658-88-6 ]

[ 202658-88-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3144-09-0 ]
  • [ 79-04-9 ]
  • [ 202658-88-6 ]
YieldReaction ConditionsOperation in experiment
94% at 65℃; for 12 h; 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 65°C 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: 94percent.H NMR (400MHz, CDCl3): δ 4.02 (s, 2H), 3.28s, 3H)ESI/MS+(m/z):171
74% for 8 h; 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 74percent
14 g at 125℃; for 16 h; Methane sulfonamide (10 gm) and n-butylacetate (80 mL) were charged into a 250 mL round bottom flask at 30°C. Chloroacetylchloride (21 .37 gm) was added slowly over a period of 10 minutes at 30°C. Temperature of the reaction mass was raised to 125°C 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 20°C and stirred for 1 hour at 20°C. 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 20°C. 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
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