4-oxo-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butanoic acid

• ChemBase ID: 261889
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: N1(C(=O)CCC(=O)O)Cc2c(scc2)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C11H13NO3S/c13-10(1-2-11(14)15)12-5-3-9-8(7-12)4-6-16-9/h4,6H,1-3,5,7H2,(H,14,15)
• InChIKey: WSAMPYWVKZAUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butanoic acid
• IUPAC Traditional name: 4-oxo-4-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}butanoic acid
• Synonyms: 4-oxo-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butanoic acid

Database IDs

• MDL Number: MFCD09048891
• PubChem SID: 164317799
• PubChem CID: 16776447

CALCULATED PROPERTIES

• Acid pKa: 4.679616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.038473353
• LogD (pH = 7.4): -1.7393806
• Log P: 0.91916955
• Molar Refractivity: 60.0751 cm^3
• Polarizability: 22.949566 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.613

Product Information

• Purity: 95%