sulfuric acid (13C,2H3)methyl 2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate

• ChemBase ID: 164907
• Molecular Formular: C16H18ClNO6S2
• Molecular Mass: 420.89287484
• Monoisotopic Mass: 420.02976182
• SMILES: C1c2c(CCN1C(c1c(cccc1)Cl)C(=O)O[13CH3])scc2.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.[13CH3]OC(=O)C(c1ccccc1Cl)N1CCc2c(C1)ccs2
• 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)/i1+1
• InChIKey: FDEODCTUSIWGLK-YTBWXGASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid (^1^3C,^2H₃)methyl 2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate
• IUPAC Traditional name: sulfuric acid (^1^3C,^2H₃)methyl 2-(2-chlorophenyl)-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate
• Synonyms: α-(2-Chlorophenyl)-6,7-dihydro-thieno[3,2-c]pyridine-5(4H)-acetic Acid Methyl Ester-13C,d3 Sulfate; (+/-)-Clopidogrel-13C,d3 Bisulfate; rac Clopidogrel-13C,d3 Hydrogen Sulfate

Database IDs

• CAS Number: 1246814-55-0
• PubChem SID: 162259041
• PubChem CID: 71314948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.875259
• LogD (pH = 7.4): 4.029398
• Log P: 4.031764
• Molar Refractivity: 84.927 cm^3
• Polarizability: 32.98264 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 186-189°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C587253

Labelled Clopidogrel, an antithrombotic.

REFERENCES

• Mills, D.C.B., et al.: Arterioscler. Thromb., 12, 430 (1992)
• Feuerstein, G., et al.: Exp. Opin. Invest. Drugs, 4, 425 (1995)