4-hydroxy-5-methylpyridine-3-carboxylic acid

• ChemBase ID: 243974
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(c(cnc1)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1O)C
• InChI: InChI=1S/C7H7NO3/c1-4-2-8-3-5(6(4)9)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: GGFJMMODEZOLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-5-methylpyridine-3-carboxylic acid
• Synonyms: 4-hydroxy-5-methylpyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06254419
• PubChem SID: 164299884
• PubChem CID: 4739502

CALCULATED PROPERTIES

• Acid pKa: 1.6453708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64729804
• LogD (pH = 7.4): -2.0710545
• Log P: 0.54204124
• Molar Refractivity: 38.1794 cm^3
• Polarizability: 14.210446 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.217

Product Information

• Purity: 95%