sulfuric acid methyl 2-[2-chloro(2H4)phenyl]-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate

• ChemBase ID: 164906
• Molecular Formular: C16H18ClNO6S2
• Molecular Mass: 419.90022
• Monoisotopic Mass: 419.02640698
• SMILES: C1c2c(CCN1C(c1c(cccc1)Cl)C(=O)OC)scc2.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.COC(=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)
• InChIKey: FDEODCTUSIWGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid methyl 2-[2-chloro(^2H₄)phenyl]-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate
• IUPAC Traditional name: sulfuric acid methyl 2-[2-chloro(^2H₄)phenyl]-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate
• Synonyms: α-(2-Chlorophenyl-d4)-6,7-dihydro-thieno[3,2-c]pyridine-5(4H)-acetic Acid Methyl Ester Sulfate; (+/-)-Clopidogrel-d4 Bisulfate; rac Clopidogrel-d4 Hydrogen Sulfate

Database IDs

• PubChem SID: 162259040
• PubChem CID: 45038698

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: 32.99487 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: White Solid
• Melting Point: 209-211°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C587252

Labelled Clopridogrel, an antithrombotic.A representative lot was: 4.2% d3, 0.07% d2, 0.0005% d1 and no d0 were detected.

REFERENCES

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