4-methoxypyridine-3-carboxylic acid

• ChemBase ID: 812242
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: OC(=O)c1c(ccnc1)OC
• Canonical SMILES: COc1ccncc1C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-11-6-2-3-8-4-5(6)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: DXFMVOIWKXLAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 4-methoxypyridine-3-carboxylic acid
• Synonyms: 4-METHOXYNICOTINIC ACID

Database IDs

• CAS Number: 10177-31-8

CALCULATED PROPERTIES

• Acid pKa: 2.6797264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.950011
• LogD (pH = 7.4): -1.7143819
• Log P: -0.93017995
• Molar Refractivity: 37.6205 cm^3
• Polarizability: 14.347597 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%