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

• ChemBase ID: 54182
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1cnc(c(c1C)C(=O)O)O
• Canonical SMILES: OC(=O)c1c(C)ccnc1O
• InChI: InChI=1S/C7H7NO3/c1-4-2-3-8-6(9)5(4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: XTLDPQQUIMHNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-4-methylpyridine-3-carboxylic acid
• Synonyms: 2-Hydroxy-4-methyl-nicotinic acid; 2-Hydroxy-4-Methylnicotinic acid; 2-hydroxy-4-methylpyridine-3-carboxylic acid

Database IDs

• CAS Number: 38076-81-2
• MDL Number: MFCD09033815
• PubChem SID: 162058945
• PubChem CID: 12387738

CALCULATED PROPERTIES

• Acid pKa: 3.3773162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.335803
• LogD (pH = 7.4): -1.5629743
• Log P: 1.5992074
• Molar Refractivity: 38.4929 cm^3
• Polarizability: 14.214471 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.967

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95%+; 98%