6-hydroxy-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 241544
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(nc(cc1)O)C)C(=O)O
• Canonical SMILES: Oc1ccc(c(n1)C)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-4-5(7(10)11)2-3-6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: AHBQPFRWFDTJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-2-methylpyridine-3-carboxylic acid
• Synonyms: 6-hydroxy-2-methylpyridine-3-carboxylic acid; 6-HYDROXY-2-METHYLNICOTINIC ACID

Database IDs

• CAS Number: 66909-37-3
• MDL Number: MFCD09881218
• PubChem SID: 164297454
• PubChem CID: 12387739

CALCULATED PROPERTIES

• Acid pKa: 3.6171749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0674399
• LogD (pH = 7.4): -2.5102348
• Log P: 0.8354187
• Molar Refractivity: 38.0432 cm^3
• Polarizability: 14.21367 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 329 - 331°C
• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%; 98%