1H-imidazole-4-carboxamide

• ChemBase ID: 52860
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: c1nc(c[nH]1)C(=O)N
• Canonical SMILES: NC(=O)c1c[nH]cn1
• InChI: InChI=1S/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)
• InChIKey: ZBNZAJFNDPPMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-4-carboxamide
• IUPAC Traditional name: 1H-imidazole-4-carboxamide
• Synonyms: Imidazole-4-carboxamide; 1H-imidazole-4-carboxamide

Database IDs

• CAS Number: 26832-08-6
• MDL Number: MFCD04113065
• PubChem SID: 162057623
• PubChem CID: 152917

CALCULATED PROPERTIES

• Acid pKa: 9.983192
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.91580504
• LogD (pH = 7.4): -0.9099208
• Log P: -0.9087336
• Molar Refractivity: 27.7192 cm^3
• Polarizability: 10.064714 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -0.508

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%