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

• ChemBase ID: 814696
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: OC(=O)c1c(ccnc1C)O
• Canonical SMILES: OC(=O)c1c(O)ccnc1C
• InChI: InChI=1S/C7H7NO3/c1-4-6(7(10)11)5(9)2-3-8-4/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: RXMXXPJGWYNHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-2-methylpyridine-3-carboxylic acid
• Synonyms: 4-hydroxy-2-methylnicotinic acid

Database IDs

• CAS Number: 1060806-08-7

CALCULATED PROPERTIES

• Acid pKa: 1.7421968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2619135
• LogD (pH = 7.4): -2.5236614
• Log P: -0.024347704
• Molar Refractivity: 37.7297 cm^3
• Polarizability: 14.210475 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%