6-amino-4-methylpyridine-3-carboxylic acid

• ChemBase ID: 803999
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1c(cc(c(c1)C(=O)O)C)N
• Canonical SMILES: Cc1cc(N)ncc1C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3H,1H3,(H2,8,9)(H,10,11)
• InChIKey: FBKFFOOSODQYPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-amino-4-methylpyridine-3-carboxylic acid
• Synonyms: 2-AMINO-4-METHYL-5-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 179555-11-4

CALCULATED PROPERTIES

• Acid pKa: 2.0674903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0287988
• LogD (pH = 7.4): -1.2486228
• Log P: -1.0260344
• Molar Refractivity: 41.2124 cm^3
• Polarizability: 14.709547 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%