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

• ChemBase ID: 49819
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(Nc2c(C)cccc2)nccc(C(=O)O)c1
• Canonical SMILES: Cc1ccccc1Nc1nccc(c1)C(=O)O
• InChI: InChI=1S/C13H12N2O2/c1-9-4-2-3-5-11(9)15-12-8-10(13(16)17)6-7-14-12/h2-8H,1H3,(H,14,15)(H,16,17)
• InChIKey: ZBGXLMDCWKKXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1019324-25-4
• MDL Number: MFCD11132204
• PubChem SID: 162054582
• PubChem CID: 28401240

CALCULATED PROPERTIES

• Acid pKa: 4.389494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7728362
• LogD (pH = 7.4): 0.029262805
• Log P: 2.7516103
• Molar Refractivity: 64.9982 cm^3
• Polarizability: 24.252298 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