2,6-dihydroxypyridine-3-carboxamide

• ChemBase ID: 149291
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1cc(nc(c1C(=O)N)O)O
• Canonical SMILES: NC(=O)c1ccc(nc1O)O
• InChI: InChI=1S/C6H6N2O3/c7-5(10)3-1-2-4(9)8-6(3)11/h1-2H,(H2,7,10)(H2,8,9,11)
• InChIKey: UYYJYLJAFBVFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxypyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dihydroxypyridine-3-carboxamide
• Synonyms: 2,6-Dihydroxynicotinamide; 2,6-二羟基烟酰胺

Database IDs

• CAS Number: 35441-11-3
• MDL Number: MFCD00239429
• PubChem SID: 162243459; 24861712
• PubChem CID: 5163973

CALCULATED PROPERTIES

• Acid pKa: 10.026501
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.83798534
• LogD (pH = 7.4): 0.8369895
• Log P: 0.8379981
• Molar Refractivity: 37.5683 cm^3
• Polarizability: 13.619547 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Impurities: <5% ammonium chloride
• Empirical Formula (Hill Notation): C6H6N2O3

DETAILS

Sigma Aldrich - 349828

Packaging
1 g in glass bottle
250 mg in glass bottle