1-methyl-1H-imidazole-4-carboxamide

• ChemBase ID: 70073
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1nc(cn1C)C(=O)N
• Canonical SMILES: Cn1cc(nc1)C(=O)N
• InChI: InChI=1S/C5H7N3O/c1-8-2-4(5(6)9)7-3-8/h2-3H,1H3,(H2,6,9)
• InChIKey: AWDCMXSTPBEJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 1-methylimidazole-4-carboxamide
• Synonyms: 1-Methyl-1H-imidazole-4-carboxamide

Database IDs

• CAS Number: 129993-47-1
• MDL Number: MFCD11054183
• PubChem SID: 162035798
• PubChem CID: 14532663

CALCULATED PROPERTIES

• Acid pKa: 13.957638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.69006693
• LogD (pH = 7.4): -0.6851213
• Log P: -0.6850575
• Molar Refractivity: 32.6159 cm^3
• Polarizability: 11.807412 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%