N,3-dihydroxypyridine-4-carboxamide

• ChemBase ID: 43822
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(C(=O)NO)c(O)cncc1
• Canonical SMILES: ONC(=O)c1ccncc1O
• InChI: InChI=1S/C6H6N2O3/c9-5-3-7-2-1-4(5)6(10)8-11/h1-3,9,11H,(H,8,10)
• InChIKey: REVYHWBRULDYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dihydroxypyridine-4-carboxamide
• IUPAC Traditional name: N,3-dihydroxypyridine-4-carboxamide
• Synonyms: N,3-Dihydroxyisonicotinamide

Database IDs

• CAS Number: 89640-77-7
• MDL Number: MFCD12827778
• PubChem SID: 162048585
• PubChem CID: 45123502

CALCULATED PROPERTIES

• Acid pKa: 7.237235
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.061278395
• LogD (pH = 7.4): -0.42713568
• Log P: -0.050533365
• Molar Refractivity: 36.725 cm^3
• Polarizability: 13.625399 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210 °C; 208-210°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%