1-methyl-1H-imidazole-5-carboxamide

• ChemBase ID: 89223
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1cn(C)c(c1)C(=O)N
• Canonical SMILES: Cn1cncc1C(=O)N
• InChI: InChI=1S/C5H7N3O/c1-8-3-7-2-4(8)5(6)9/h2-3H,1H3,(H2,6,9)
• InChIKey: FFEDTKQANJQNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 3-methylimidazole-4-carboxamide
• Synonyms: 1-Methylimidazole-5-carboxamide 97%; 1-methyl-1H-imidazole-5-carboxamide

Database IDs

• MDL Number: MFCD01567302
• PubChem SID: 162076105
• PubChem CID: 2736884

CALCULATED PROPERTIES

• Acid pKa: 13.9861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2695343
• LogD (pH = 7.4): -1.152826
• Log P: -1.1509067
• Molar Refractivity: 32.8654 cm^3
• Polarizability: 11.805406 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C; 178-180°C
• Hydrophobicity(logP): -0.535

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%