4-cyano-1H-imidazole-5-carboxamide

• ChemBase ID: 73946
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: n1c[nH]c(c1C#N)C(=O)N
• Canonical SMILES: N#Cc1nc[nH]c1C(=O)N
• InChI: InChI=1S/C5H4N4O/c6-1-3-4(5(7)10)9-2-8-3/h2H,(H2,7,10)(H,8,9)
• InChIKey: QBKYWNHLILCGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 5-cyano-3H-imidazole-4-carboxamide
• Synonyms: 4-Cyano-1H-imidazole-5-carboxamide; 4-Cyanoimidazole-5-carboxamide hydrate; 4-氰基-5-咪唑甲酰胺

Database IDs

• CAS Number: 5372-23-6
• MDL Number: MFCD00833412
• PubChem SID: 162038865
• PubChem CID: 270862

CALCULATED PROPERTIES

• Acid pKa: 8.0892725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1336398
• LogD (pH = 7.4): -1.204494
• Log P: -1.1326363
• Molar Refractivity: 33.3183 cm^3
• Polarizability: 11.941253 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276-278°C; ca 272°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%