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

• ChemBase ID: 154151
• Molecular Formular: C16H18ClNO6S2
• Molecular Mass: 419.90022
• Monoisotopic Mass: 419.02640698
• SMILES: COC(=O)C(c1ccccc1Cl)N1CCc2c(ccs2)C1.OS(=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-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate
• IUPAC Traditional name: clopidogrel; sulfuric acid
• Synonyms: Methyl (2-chlorophenyl)(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate hydrogen sulfate; SR-25990; (±) Clopidogrel hydrogensulfate

Database IDs

• CAS Number: 135046-48-9
• MDL Number: MFCD05865229
• PubChem SID: 162248290
• PubChem CID: 16757820

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: DMSO: ~26 mg/mL
• Apperance: white powder

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H16ClNO2S · H2SO4

DETAILS

Sigma Aldrich - C0614

Biochem/physiol Actions
Inhibits ADP-induced platelet aggregation; anti-thrombotic drug.
Packaging
Store under desiccant