methyl 4,6-dihydroxypyridine-3-carboxylate

• ChemBase ID: 41503
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1(c(cc(nc1)O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C7H7NO4/c1-12-7(11)4-3-8-6(10)2-5(4)9/h2-3H,1H3,(H2,8,9,10)
• InChIKey: YRIXOKHFULWNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dihydroxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 4,6-dihydroxypyridine-3-carboxylate
• Synonyms: Methyl 4,6-dihydroxynicotinate

Database IDs

• CAS Number: 79398-27-9
• MDL Number: MFCD09152693
• PubChem SID: 162046266
• PubChem CID: 54704344

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.3963641
• LogD (pH = 7.4): 1.3954843
• Log P: 1.3963772
• Molar Refractivity: 40.2017 cm^3
• Polarizability: 15.195206 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.078095
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 252 - 255 °C; 252-255°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%