4-amino-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 814694
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: OC(=O)c1c(ccnc1C)N
• Canonical SMILES: OC(=O)c1c(N)ccnc1C
• InChI: InChI=1S/C7H8N2O2/c1-4-6(7(10)11)5(8)2-3-9-4/h2-3H,1H3,(H2,8,9)(H,10,11)
• InChIKey: XMCUVSNLCJOLFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4-amino-2-methylpyridine-3-carboxylic acid
• Synonyms: 4-amino-2-methylnicotinic acid

Database IDs

• CAS Number: 1060806-06-5

CALCULATED PROPERTIES

• Acid pKa: 3.379326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.312583
• LogD (pH = 7.4): -1.3211144
• Log P: -1.3143005
• Molar Refractivity: 40.4492 cm^3
• Polarizability: 14.708896 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%