5-(3-methoxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811610
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: OC(=O)c1cc(cnc1)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-12-4-2-3-9(6-12)10-5-11(13(15)16)8-14-7-10/h2-8H,1H3,(H,15,16)
• InChIKey: ZHXBRJDPUURFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-methoxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3-METHOXYPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 97000-30-1

CALCULATED PROPERTIES

• Acid pKa: 3.9704714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13075988
• LogD (pH = 7.4): -1.3891588
• Log P: 1.5161241
• Molar Refractivity: 62.7567 cm^3
• Polarizability: 25.219713 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%