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135046-48-9

Basic Information
CAS No.: 135046-48-9
Name: Clopidogrel hydrogen sulfate
Article Data: 12
Molecular Structure:
Molecular Structure of 135046-48-9 (Clopidogrel hydrogen sulfate)
Formula: C16H18ClNO6S2
Molecular Weight: 419.907
Synonyms: Clopidogrel Hydrogen sulfate£¨I£?;Clopidogrel Bisulphate;Clopidogrel hydrogen sulfate;Clopidogrel;Clopidogrelhydrogensulfate;
EINECS: 603-890-4
Melting Point: 184 °C
Boiling Point: 423.7 °C at 760 mmHg
Flash Point: 210 °C
Appearance: colorless to light yellow liquid
Safety: 22-24/25
PSA: 140.76000
LogP: 4.03980
Synthetic route
90055-48-4

clopidogrel

135046-48-9

clopidogrel bisulfate

Conditions
ConditionsYield
With sulfuric acid In water; acetone at 20℃; for 2h;91%
With sulfuric acid In acetone at 20 - 25℃; for 1 - 1.5h; Product distribution / selectivity;
With sulfuric acid In acetone at 0 - 5℃; Product distribution / selectivity;
28783-41-7

6,7-dihydro-4H-thieno[3,2-c]pyridine hydrochloride

85259-19-4

methyl 2-bromo-2-(2-chlorophenyl)acetate

135046-48-9

clopidogrel bisulfate

Conditions
ConditionsYield
Stage #1: 6,7-dihydro-4H-thieno[3,2-c]pyridine hydrochloride With sodium carbonate In water at 25℃; for 0.5h;
Stage #2: methyl 2-bromo-2-(2-chlorophenyl)acetate In water; toluene at 20℃; for 12h;
Stage #3: With sulfuric acid In ethyl acetate for 1h; Reagent/catalyst; Solvent;
90%
Stage #1: 6,7-dihydro-4H-thieno[3,2-c]pyridine hydrochloride; methyl 2-bromo-2-(2-chlorophenyl)acetate With potassium carbonate In acetone
Stage #2: With sulfuric acid
50-00-0

formaldehyd

85259-19-4

methyl 2-bromo-2-(2-chlorophenyl)acetate

135046-48-9

clopidogrel bisulfate

Conditions
ConditionsYield
Stage #1: [2-(2-thyenyl)ethyl]amine; formaldehyd In 1,2-dichloro-ethane for 4h; Heating / reflux;
Stage #2: With hydrogenchloride In 1,2-dichloro-ethane; N,N-dimethyl-formamide at 30 - 70℃; for 4h;
Stage #3: methyl 2-bromo-2-(2-chlorophenyl)acetate With sulfuric acid; sodium carbonate Product distribution / selectivity; more than 3 stages;
85%

(-/+) methyl (2-chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate camphor sulfonate

135046-48-9

clopidogrel bisulfate

Conditions
ConditionsYield
Stage #1: (-/+) methyl (2-chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate camphor sulfonate With sodium carbonate In dichloromethane; water at 30 - 35℃; pH=7.5 - 8.0;
Stage #2: With sulfuric acid In acetone at 20 - 25℃; for 1h;
80%

(+)-clopidogrel camphorsulfonic acid

135046-48-9

clopidogrel bisulfate

Conditions
ConditionsYield
Stage #1: (+)-clopidogrel camphorsulfonic acid With sodium hydrogencarbonate In water
Stage #2: With potassium tert-butylate at 0℃; for 0.333333h;
Stage #3: With sulfuric acid
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Specification

 The (+/-)-Clopidogrel bisulfate, with the CAS registry number 135046-48-9,is also known as Methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate hydrogen sulfate. It belongs to the product categories of Active Pharmaceutical Ingredients;chiral;Intermediates & Fine Chemicals. This chemical's molecular formula is C16H16ClNO2S.H2SO4 and molecular weight is 419.90.Its EINECS number is 204-465-2. What's more,Its systematic name is Methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate sulfate (1:1). It is a Colorless to light yellow liqui which is used as an antithrombotic.This chemical is harmful to the health ,when you use it ,you should avoid contact with skin and eyes and do not breathe dust.

Physical properties about Vanillin are:
(1)ACD/LogP:  4.234; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  4.19; (4)ACD/LogD (pH 7.4):  4.23; (5)ACD/BCF (pH 5.5):  871.29; (6)ACD/BCF (pH 7.4):  970.38; (7)ACD/KOC (pH 5.5):  4292.33; (8)ACD/KOC (pH 7.4):  4780.51; (9)#H bond acceptors:  3; (10)#H bond donors:  0; (11)#Freely Rotating Bonds:  4; (12)Flash Point:  210 °C; (13)Enthalpy of Vaporization:  67.81 kJ/mol; (14)Boiling Point:  423.7 °C at 760 mmHg; (15)Vapour Pressure:  2.19E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=S(=O)(O)O.Clc1ccccc1[C@H](N3Cc2c(scc2)CC3)C(=O)OC;
(2)Std. InChI:InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1;
(3)Std. InChIKey:FDEODCTUSIWGLK-RSAXXLAASA-N.