6-amino-4-methoxypyridine-3-carboxylic acid

• ChemBase ID: 815094
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: OC(=O)c1c(cc(nc1)N)OC
• Canonical SMILES: COc1cc(N)ncc1C(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-12-5-2-6(8)9-3-4(5)7(10)11/h2-3H,1H3,(H2,8,9)(H,10,11)
• InChIKey: RXUFXKFABBDCRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-amino-4-methoxypyridine-3-carboxylic acid
• Synonyms: 6-amino-4-methoxynicotinic acid

Database IDs

• CAS Number: 1060805-18-6

CALCULATED PROPERTIES

• Acid pKa: 2.852129
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6940902
• LogD (pH = 7.4): -1.7599777
• Log P: -1.6964815
• Molar Refractivity: 42.6344 cm^3
• Polarizability: 15.5164585 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%