methyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate

• ChemBase ID: 802874
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: O(C(=O)c1c(cc(nc1O)C)O)C
• Canonical SMILES: COC(=O)c1c(O)cc(nc1O)C
• InChI: InChI=1S/C8H9NO4/c1-4-3-5(10)6(7(11)9-4)8(12)13-2/h3H,1-2H3,(H2,9,10,11)
• InChIKey: VXGARFACKOZQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate
• Synonyms: METHYL 2,4-DIHYDROXY-6-METHYLNICOTINATE

Database IDs

• CAS Number: 893616-55-2

CALCULATED PROPERTIES

• Acid pKa: 7.091037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1669972
• LogD (pH = 7.4): 1.7150928
• Log P: 2.1777475
• Molar Refractivity: 44.7932 cm^3
• Polarizability: 16.943104 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%