2,4-dihydroxy-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 76532
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: n1c(c(c(cc1C)O)C(=O)O)O
• Canonical SMILES: Cc1cc(O)c(c(n1)O)C(=O)O
• InChI: InChI=1S/C7H7NO4/c1-3-2-4(9)5(7(11)12)6(10)8-3/h2H,1H3,(H,11,12)(H2,8,9,10)
• InChIKey: AEZBEQWWMNSAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2,4-dihydroxy-6-methylpyridine-3-carboxylic acid
• Synonyms: 2,4-Dihydroxy-6-methylpyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06657553
• PubChem SID: 162041436
• PubChem CID: 54715445

CALCULATED PROPERTIES

• Acid pKa: 3.2882318
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.40379658
• LogD (pH = 7.4): -1.6047856
• Log P: 1.8318534
• Molar Refractivity: 40.0241 cm^3
• Polarizability: 14.896767 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant