4-(furan-3-yl)pyridine-2-carboxylic acid

• ChemBase ID: 90872
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: o1ccc(c1)c1cc(ncc1)C(=O)O
• Canonical SMILES: OC(=O)c1nccc(c1)c1cocc1
• InChI: InChI=1S/C10H7NO3/c12-10(13)9-5-7(1-3-11-9)8-2-4-14-6-8/h1-6H,(H,12,13)
• InChIKey: KTSJSOJZQGFEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(furan-3-yl)pyridine-2-carboxylic acid
• Synonyms: 4-(Fur-3-yl)picolinic acid; 4-(Fur-3-yl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08056302
• PubChem SID: 162077581
• PubChem CID: 26967240

CALCULATED PROPERTIES

• Acid pKa: 0.93612844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23401324
• LogD (pH = 7.4): -1.6748949
• Log P: 0.33332533
• Molar Refractivity: 48.4349 cm^3
• Polarizability: 19.579432 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant