4-hydroxy-2-methoxypyridine-3-carboxylic acid

• ChemBase ID: 814762
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: OC(=O)c1c(ccnc1OC)O
• Canonical SMILES: COc1nccc(c1C(=O)O)O
• InChI: InChI=1S/C7H7NO4/c1-12-6-5(7(10)11)4(9)2-3-8-6/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: NLNMYQGJNCJMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-2-methoxypyridine-3-carboxylic acid
• Synonyms: 4-hydroxy-2-methoxynicotinic acid

Database IDs

• CAS Number: 1060806-85-0

CALCULATED PROPERTIES

• Acid pKa: 4.1788816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14365727
• LogD (pH = 7.4): -1.8522357
• Log P: 1.1963773
• Molar Refractivity: 39.9149 cm^3
• Polarizability: 15.031445 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%