4-hydroxy-3-methylpyridine-2-carboxylic acid

• ChemBase ID: 170885
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1cnc(c(c1O)C)C(=O)O
• Canonical SMILES: OC(=O)c1nccc(c1C)O
• InChI: InChI=1S/C7H7NO3/c1-4-5(9)2-3-8-6(4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: VPBDBXNKSJRYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-3-methylpyridine-2-carboxylic acid
• Synonyms: 4-Hydroxy-3-methyl-2-pyridinecarboxylic Acid; 4-Hydroxy-3-methyl-2-picolinic Acid

Database IDs

• PubChem SID: 164226795
• PubChem CID: 56605298

CALCULATED PROPERTIES

• Acid pKa: 0.7857861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79562855
• LogD (pH = 7.4): -2.112507
• Log P: -0.56780934
• Molar Refractivity: 37.8074 cm^3
• Polarizability: 14.215048 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid