3-amino-5-methylpyridine-2-carboxylic acid

• ChemBase ID: 801117
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1c(c(cc(c1)C)N)C(=O)O
• Canonical SMILES: Cc1cnc(c(c1)N)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-4-2-5(8)6(7(10)11)9-3-4/h2-3H,8H2,1H3,(H,10,11)
• InChIKey: IVSRJDYLHFTVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53636-67-2

CALCULATED PROPERTIES

• Acid pKa: 1.884984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38182074
• LogD (pH = 7.4): -1.425804
• Log P: -0.3173342
• Molar Refractivity: 40.5269 cm^3
• Polarizability: 14.718085 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%