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

• ChemBase ID: 811498
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: n1c(cccc1c1occc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)c1ccco1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-4-1-3-7(11-8)9-5-2-6-14-9/h1-6H,(H,12,13)
• InChIKey: UKRLGBKUWXGDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(furan-2-yl)pyridine-2-carboxylic acid
• Synonyms: 6-(2-FURYL)PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 887981-91-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0052773384
• LogD (pH = 7.4): -1.4473175
• Log P: 1.892329
• Molar Refractivity: 47.9404 cm^3
• Polarizability: 19.589365 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.6849532

PROPERTIES

Product Information

• Purity: 98%