4-(furan-2-yl)pyridine-2-carboxylic acid

• ChemBase ID: 90873
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: o1cccc1c1ccnc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1nccc(c1)c1ccco1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-6-7(3-4-11-8)9-2-1-5-14-9/h1-6H,(H,12,13)
• InChIKey: RTTFEZNAJOTLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(furan-2-yl)pyridine-2-carboxylic acid
• Synonyms: 4-(Furan-2-yl)pyridine-2-carboxylic acid 97%

Database IDs

• MDL Number: MFCD08056303
• PubChem SID: 162077582
• PubChem CID: 26967243

CALCULATED PROPERTIES

• Acid pKa: 0.8532489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37303215
• LogD (pH = 7.4): -1.8210123
• Log P: 0.7375725
• Molar Refractivity: 48.3124 cm^3
• Polarizability: 19.583279 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true