2-[(4-methoxyphenyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 50026
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: C(=O)(c1cc(ncc1)Nc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)Nc1nccc(c1)C(=O)O
• InChI: InChI=1S/C13H12N2O3/c1-18-11-4-2-10(3-5-11)15-12-8-9(13(16)17)6-7-14-12/h2-8H,1H3,(H,14,15)(H,16,17)
• InChIKey: NFNZDFAVQAEUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-(4-Methoxyanilino)isonicotinic acid

Database IDs

• CAS Number: 85726-29-0
• MDL Number: MFCD09414717
• PubChem SID: 162054789
• PubChem CID: 13082141

CALCULATED PROPERTIES

• Acid pKa: 4.390501
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1017019
• LogD (pH = 7.4): -0.6418073
• Log P: 2.079558
• Molar Refractivity: 66.4202 cm^3
• Polarizability: 25.020998 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false