2-{1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-({2-[3-(13C,2H3)methoxyphenyl]-2-oxoethyl}sulfanyl)-1,2,5,6-tetrahydropyridin-3-yl}acetic acid

• ChemBase ID: 164918
• Molecular Formular: C25H26ClNO6S
• Molecular Mass: 504.98769484
• Monoisotopic Mass: 504.12029108
• SMILES: c1ccc(c(c1)C(N1CCC(=C(C1)CC(=O)O)SCC(=O)c1cc(ccc1)O[13CH3])C(=O)OC)Cl
• Canonical SMILES: COC(=O)C(c1ccccc1Cl)N1CCC(=C(C1)CC(=O)O)SCC(=O)c1cccc(c1)O[13CH3]
• InChI: InChI=1S/C25H26ClNO6S/c1-32-18-7-5-6-16(12-18)21(28)15-34-22-10-11-27(14-17(22)13-23(29)30)24(25(31)33-2)19-8-3-4-9-20(19)26/h3-9,12,24H,10-11,13-15H2,1-2H3,(H,29,30)/i1+1
• InChIKey: BNGUEGYOTLVBPU-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-({2-[3-(^1^3C,^2H₃)methoxyphenyl]-2-oxoethyl}sulfanyl)-1,2,5,6-tetrahydropyridin-3-yl}acetic acid
• IUPAC Traditional name: {1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-({2-[3-(^1^3C,^2H₃)methoxyphenyl]-2-oxoethyl}sulfanyl)-5,6-dihydro-2H-pyridin-3-yl}acetic acid
• Synonyms: 3,4-Dehydro-3-(carboxymethyl)-α-(2-chlorophenyl)-4-[[2-(3-methoxyphenyl-13C,d3)-2-oxoethyl]thio]-1-piperidineacetic Acid 1-Methyl Ester; rac-Clopidogrel-MP Endo Derivative-13C,d3

Database IDs

• PubChem SID: 162259052
• PubChem CID: 71314959

CALCULATED PROPERTIES

• Acid pKa: 3.553653
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2036892
• LogD (pH = 7.4): -0.15832455
• Log P: 1.5196531
• Molar Refractivity: 132.9507 cm^3
• Polarizability: 51.40682 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 47-55°C

Safety Information

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

DETAILS

Toronto Research Chemicals - C587282

Labelled Clopidogrel derivative.