2-amino-6-methylpyridine-4-carboxylic acid

• ChemBase ID: 814693
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: OC(=O)c1cc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)cc(c1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-4-2-5(7(10)11)3-6(8)9-4/h2-3H,1H3,(H2,8,9)(H,10,11)
• InChIKey: BARJEOMVLKJPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2-amino-6-methylpyridine-4-carboxylic acid
• Synonyms: 2-amino-6-methylisonicotinic acid

Database IDs

• CAS Number: 65169-64-4

CALCULATED PROPERTIES

• Acid pKa: 0.8803505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8697723
• LogD (pH = 7.4): -1.9133916
• Log P: -1.8693551
• Molar Refractivity: 40.7627 cm^3
• Polarizability: 14.711388 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%