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

• ChemBase ID: 101359
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(C(=O)O)cnc(c2occc2)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)c1ccco1
• InChI: InChI=1S/C10H7NO3/c12-10(13)7-3-4-8(11-6-7)9-2-1-5-14-9/h1-6H,(H,12,13)
• InChIKey: ALJRNVXLRKHVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(furan-2-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(2-furyl)nicotinic acid

Database IDs

• CAS Number: 884507-36-2
• MDL Number: MFCD06410385
• PubChem SID: 162088557
• PubChem CID: 19010290

CALCULATED PROPERTIES

• Acid pKa: 3.715325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2781739
• LogD (pH = 7.4): -1.7930286
• Log P: 1.5064787
• Molar Refractivity: 48.3124 cm^3
• Polarizability: 19.584162 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%