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

• ChemBase ID: 814754
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: OC(=O)c1cc(cc(n1)OC)N
• Canonical SMILES: COc1cc(N)cc(n1)C(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-12-6-3-4(8)2-5(9-6)7(10)11/h2-3H,1H3,(H2,8,9)(H,10,11)
• InChIKey: HLWZFDINHGCUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060806-72-5

CALCULATED PROPERTIES

• Acid pKa: 1.6060022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.737627
• LogD (pH = 7.4): -2.0059707
• Log P: -1.7341899
• Molar Refractivity: 42.2624 cm^3
• Polarizability: 15.522542 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%