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

• ChemBase ID: 260317
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c12c(scc2)CCN(C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C9H11NO2S/c11-9(12)6-10-3-1-8-7(5-10)2-4-13-8/h2,4H,1,3,5-6H2,(H,11,12)
• InChIKey: NDXRNFGHRDRBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042600
• PubChem SID: 164316227
• PubChem CID: 16770322

CALCULATED PROPERTIES

• Acid pKa: 2.0363994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3692815
• LogD (pH = 7.4): -1.3817816
• Log P: -1.3694391
• Molar Refractivity: 50.9952 cm^3
• Polarizability: 19.457413 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.789

Product Information

• Purity: 95%