4-hydroxy-6-methoxypyridine-3-carboxylic acid

• ChemBase ID: 814760
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: OC(=O)c1c(cc(nc1)OC)O
• Canonical SMILES: COc1ncc(c(c1)O)C(=O)O
• InChI: InChI=1S/C7H7NO4/c1-12-6-2-5(9)4(3-8-6)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: NWARLFONARUNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060806-82-7

CALCULATED PROPERTIES

• Acid pKa: 3.5144656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7852086
• LogD (pH = 7.4): -2.1758323
• Log P: 1.1963773
• Molar Refractivity: 39.9149 cm^3
• Polarizability: 15.029092 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%