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

• ChemBase ID: 814657
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: OC(=O)c1cc(cc(n1)C)N
• Canonical SMILES: Nc1cc(C)nc(c1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-4-2-5(8)3-6(9-4)7(10)11/h2-3H,1H3,(H2,8,9)(H,10,11)
• InChIKey: CPDXMXLLSHCCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89693-89-0

CALCULATED PROPERTIES

• Acid pKa: 2.9095619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.043287
• LogD (pH = 7.4): -2.0515752
• Log P: -2.0440218
• Molar Refractivity: 40.0772 cm^3
• Polarizability: 14.712954 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%