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

• ChemBase ID: 92852
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: n1cc(cc(c1)c1ccco1)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccco1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-4-7(5-11-6-8)9-2-1-3-14-9/h1-6H,(H,12,13)
• InChIKey: YAIWRLRMUNJGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-yl)pyridine-3-carboxylic acid
• Synonyms: 5-(2-furyl)nicotinic acid; 5-(2-Furyl)pyridine-3-carboxylic acid; 5-(2-Furyl)nicotinic acid 97%

Database IDs

• CAS Number: 857283-84-2
• MDL Number: MFCD06410257
• PubChem SID: 162079550
• PubChem CID: 23004860

CALCULATED PROPERTIES

• Acid pKa: 3.731373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6718536
• LogD (pH = 7.4): -2.1820438
• Log P: 0.962282
• Molar Refractivity: 48.6844 cm^3
• Polarizability: 19.57937 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260.5-263°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%