2-hydroxy-4,6-dimethylpyridine-3-carboxylic acid

• ChemBase ID: 54173
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(nc(cc1C)C)O)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(n1)O)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-4-3-5(2)9-7(10)6(4)8(11)12/h3H,1-2H3,(H,9,10)(H,11,12)
• InChIKey: IBXQMVFDHWEASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4,6-dimethylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-4,6-dimethylpyridine-3-carboxylic acid
• Synonyms: 2-Hydroxy-4,6-dimethylnicotinic acid; 4,6-Dimethyl-2-hydroxynicotinic acid; 2-Hydroxy-4,6-dimethyl-nicotinic acid

Database IDs

• CAS Number: 24667-09-2
• MDL Number: MFCD00234425
• PubChem SID: 162058936
• PubChem CID: 247444

CALCULATED PROPERTIES

• Acid pKa: 3.3157845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1712585
• LogD (pH = 7.4): -1.4243796
• Log P: 1.9988401
• Molar Refractivity: 43.0844 cm^3
• Polarizability: 15.96449 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Partition Coefficient: 1.038
• Hydrophobicity(logP): 0.268

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95%+; 95+%