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

• ChemBase ID: 164903
• Molecular Formular: C15H14ClNO2S
• Molecular Mass: 307.79516
• Monoisotopic Mass: 307.04337737
• SMILES: c12c(CCN(C1)C(c1c(cccc1)Cl)C(=O)O)scc2
• Canonical SMILES: OC(=O)C(c1ccccc1Cl)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
• InChIKey: DCASRSISIKYPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro(^2H₄)phenyl]-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid
• IUPAC Traditional name: [2-chloro(^2H₄)phenyl](4H,6H,7H-thieno[3,2-c]pyridin-5-yl)acetic acid
• Synonyms: (+/-)-α-(2-Chlorophenyl-d4)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetic Acid; rac-Clopidogrel-d4 Carboxylic Acid

Database IDs

• CAS Number: 1246814-52-7
• PubChem SID: 162259037
• PubChem CID: 46781051

CALCULATED PROPERTIES

• Acid pKa: 1.8096216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2264116
• LogD (pH = 7.4): 1.1270517
• Log P: 1.2272639
• Molar Refractivity: 80.1579 cm^3
• Polarizability: 30.912895 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 100-105°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C587242

A deuterated metabolite of the drug Clopidogrel.A representative lot was: 2.5% d3, no d0 was detected.