5-amino-2-methoxypyridine-4-carboxylic acid

• ChemBase ID: 813344
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1c(cc(c(c1)N)C(=O)O)OC
• Canonical SMILES: COc1ncc(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H8N2O3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3H,8H2,1H3,(H,10,11)
• InChIKey: BFYPMZJYCXUXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 5-amino-2-methoxypyridine-4-carboxylic acid
• Synonyms: 5-AMINO-2-METHOXYPYRIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 183741-91-5

CALCULATED PROPERTIES

• Acid pKa: 4.314857
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5399208
• LogD (pH = 7.4): -2.2813222
• Log P: 0.67101663
• Molar Refractivity: 42.6344 cm^3
• Polarizability: 15.521742 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%