2-[(3-methylphenyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 49845
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: C(=O)(c1cc(Nc2cc(ccc2)C)ncc1)O
• Canonical SMILES: Cc1cccc(c1)Nc1nccc(c1)C(=O)O
• InChI: InChI=1S/C13H12N2O2/c1-9-3-2-4-11(7-9)15-12-8-10(13(16)17)5-6-14-12/h2-8H,1H3,(H,14,15)(H,16,17)
• InChIKey: UIRQINHEJOFUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylphenyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(3-methylphenyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-(3-Toluidino)isonicotinic acid

Database IDs

• MDL Number: MFCD11132194
• PubChem SID: 162054608
• PubChem CID: 28401186

CALCULATED PROPERTIES

• Acid pKa: 4.389762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7728312
• LogD (pH = 7.4): 0.029273314
• Log P: 2.7513623
• Molar Refractivity: 64.9982 cm^3
• Polarizability: 24.252138 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false