4-hydroxy-5-methoxypyridine-2-carboxylic acid

• ChemBase ID: 117445
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1(ncc(c(c1)O)OC)C(=O)O
• Canonical SMILES: COc1cnc(cc1O)C(=O)O
• InChI: InChI=1S/C7H7NO4/c1-12-6-3-8-4(7(10)11)2-5(6)9/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: ASXFTGFWMQJKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-5-methoxypyridine-2-carboxylic acid
• Synonyms: 4-Hydroxy-5-methoxy-2-pyridinecarboxylic acid

Database IDs

• CAS Number: 51727-04-9
• MDL Number: MFCD09965920
• PubChem SID: 162102642
• PubChem CID: 11958938

CALCULATED PROPERTIES

• Acid pKa: 1.0629821
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4405794
• LogD (pH = 7.4): -2.9140236
• Log P: -0.8003024
• Molar Refractivity: 39.2294 cm^3
• Polarizability: 15.031704 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0060

Product Information

• Purity: 95+%