5-hydroxy-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 798906
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: OC(=O)c1cc(c(nc1)C)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)O)C
• InChI: InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)
• InChIKey: NYEFWJFPBFRRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-hydroxy-6-methylpyridine-3-carboxylic acid
• Synonyms: 5-hydroxy-6-methylnicotinic acid

Database IDs

• CAS Number: 7428-22-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4568025
• LogD (pH = 7.4): -2.5861251
• Log P: -1.3659036
• Molar Refractivity: 37.7297 cm^3
• Polarizability: 14.211639 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.8934696

PROPERTIES

Product Information

• Purity: 97%