3-hydroxypyridine-2-carboxamide

• ChemBase ID: 78131
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: n1c(c(ccc1)O)C(=O)N
• Canonical SMILES: NC(=O)c1ncccc1O
• InChI: InChI=1S/C6H6N2O2/c7-6(10)5-4(9)2-1-3-8-5/h1-3,9H,(H2,7,10)
• InChIKey: VIHUZJYFQOEUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypyridine-2-carboxamide
• IUPAC Traditional name: 3-hydroxypyridine-2-carboxamide
• Synonyms: 3-Hydroxypicolinamide; 3-Hydroxypyridine-2-carboxamide; 3-hydroxypicolinamide; 3-Hydroxypicolinamide; 3-羟基吡啶酰胺

Database IDs

• CAS Number: 933-90-4
• EC Number: 213-274-3
• MDL Number: MFCD00006302
• PubChem SID: 24883461; 162042952
• PubChem CID: 70277

CALCULATED PROPERTIES

• Acid pKa: 7.5618343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.334771
• LogD (pH = 7.4): 0.11744354
• Log P: 0.33849868
• Molar Refractivity: 34.5884 cm^3
• Polarizability: 12.940092 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-197 °C(lit.); 193-197°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H6N2O2

DETAILS

Sigma Aldrich - 646423

Packaging
1, 5 g in glass bottle