3-hydroxypyrazine-2-carboxamide

• ChemBase ID: 296565
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: c1cnc(c(n1)C(=O)N)O
• Canonical SMILES: NC(=O)c1nccnc1O
• InChI: InChI=1S/C5H5N3O2/c6-4(9)3-5(10)8-2-1-7-3/h1-2H,(H2,6,9)(H,8,10)
• InChIKey: SZPBAPFUXAADQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypyrazine-2-carboxamide
• IUPAC Traditional name: 3-hydroxypyrazine-2-carboxamide
• Synonyms: 3-Hydroxypyrazine-2-carboxamide; 3-hydroxypyrazine-2-carboxamide; 3-羟基吡嗪-2-酰胺

Database IDs

• CAS Number: 55321-99-8
• MDL Number: MFCD00233977
• PubChem SID: 180682096
• PubChem CID: 294642

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28476182
• LogD (pH = 7.4): -0.28832293
• Log P: -0.28471622
• Molar Refractivity: 32.745 cm^3
• Polarizability: 12.125604 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.470801

PROPERTIES

Physical Property

• Melting Point: ca 270°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%