2-amino-6-methoxypyridine-4-carboxylic acid

• ChemBase ID: 814755
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: OC(=O)c1cc(nc(c1)OC)N
• Canonical SMILES: COc1nc(N)cc(c1)C(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-12-6-3-4(7(10)11)2-5(8)9-6/h2-3H,1H3,(H2,8,9)(H,10,11)
• InChIKey: VHXIYHFHQLLHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2-amino-6-methoxypyridine-4-carboxylic acid
• Synonyms: 2-amino-6-methoxyisonicotinic acid

Database IDs

• CAS Number: 1060806-74-7

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.329213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5961027
• LogD (pH = 7.4): -2.3366814
• Log P: 0.61547416
• Molar Refractivity: 42.9479 cm^3
• Polarizability: 15.520995 Å^3
• Polar Surface Area: 85.44 Å^2

PROPERTIES

Product Information

• Purity: 98%