CAS No.120202-71-3,CLOPIDOGREL RELATED COMPOUND C (20 MG) (METHYL (-)-(R)-(O-CHLOROPHENYL)-6,7-DIHYDROTHIE-NO[3,2-C]PYRIDINE-5(4H)-ACETATE, HYDROGEN SUL- FATE) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	120202-71-3
Name:	CLOPIDOGREL RELATED COMPOUND C (20 MG) (METHYL (-)-(R)-(O-CHLOROPHENYL)-6,7-DIHYDROTHIE-NO[3,2-C]PYRIDINE-5(4H)-ACETATE, HYDROGEN SUL- FATE)
Article Data:	85

Formula:	C₁₆H₁₈ClNO₆S₂
Molecular Weight:	419.90
Synonyms:	(R)-(-)-Methyl 2-(2-Chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate Hydrogen Sulfate;SR 25989C;
Melting Point:	47-49°C
Boiling Point:	423.7 °C at 760 mmHg
Flash Point:	210 °C
Hazard Symbols:	C,Xi
Risk Codes:	34-41
Safety:	26-36/37/39-45
PSA:	140.76000
LogP:	4.03980

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Specification

The R-(-)-Clopidogrel Hydrogen Sulfate, with its CAS registry number 120202-71-3, has the systematic name of methyl (2R)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate sulfate. With its molecular foumula of C₁₆H₁₈ClNO₆S₂, it has the formula weight of 419.90.

The characteristics of R-(-)-Clopidogrel Hydrogen Sulfate are as follows: (1)ACD/LogP: 4.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 871; (6)ACD/BCF (pH 7.4): 970; (7)ACD/KOC (pH 5.5): 4292; (8)ACD/KOC (pH 7.4): 4781; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.78 Å²; (13)Flash Point: 210 °C; (14)Enthalpy of Vaporization: 67.81 kJ/mol; (15)Boiling Point: 423.7 °C at 760 mmHg; (16)Vapour Pressure: 2.19E-07 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=S(=O)(O)O.Clc1ccccc1[C@@H](N3Cc2c(scc2)CC3)C(=O)OC
(2)InChI:InChI=1/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-;/m1./s1
(3)InChIKey:FDEODCTUSIWGLK-XFULWGLBBQ
(4)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-;/m1./s1
(5)Std. InChIKey:FDEODCTUSIWGLK-XFULWGLBSA-N