6-hydroxy-4-methylpyridine-3-carboxylic acid

• ChemBase ID: 814538
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: OC(=O)c1c(cc(nc1)O)C
• Canonical SMILES: Oc1ncc(c(c1)C)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-4-2-6(9)8-3-5(4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: CXTGOSOLYGNUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-4-methylpyridine-3-carboxylic acid
• Synonyms: 6-hydroxy-4-methylnicotinic acid

Database IDs

• CAS Number: 66909-28-2

CALCULATED PROPERTIES

• Acid pKa: 3.610858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6944723
• LogD (pH = 7.4): -2.131404
• Log P: 1.0810518
• Molar Refractivity: 38.4929 cm^3
• Polarizability: 14.212143 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%