2-(3-methoxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 87921
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: n1c(c(ccc1)C(=O)O)c1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)c1ncccc1C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-10-5-2-4-9(8-10)12-11(13(15)16)6-3-7-14-12/h2-8H,1H3,(H,15,16)
• InChIKey: ZRYTWHAZDNPNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 2-(3-Methoxyphenyl)pyridin-3ylcarboxylic acid; 2-(3-Methoxyphenyl)nicotinic acid

Database IDs

• MDL Number: MFCD08235174
• PubChem SID: 162074961
• PubChem CID: 26966707

CALCULATED PROPERTIES

• Acid pKa: 2.6593008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4836527
• LogD (pH = 7.4): -1.0165354
• Log P: 1.7945899
• Molar Refractivity: 62.3847 cm^3
• Polarizability: 25.225437 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant