1H-imidazole-2-carboxamide

• ChemBase ID: 804686
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: [nH]1c(ncc1)C(=O)N
• Canonical SMILES: NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C4H5N3O/c5-3(8)4-6-1-2-7-4/h1-2H,(H2,5,8)(H,6,7)
• InChIKey: NMIZONYLXCOHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-2-carboxamide
• IUPAC Traditional name: 1H-imidazole-2-carboxamide
• Synonyms: 1H-IMIDAZOL-2-CARBOXAMIDE

Database IDs

• CAS Number: 16093-82-6

CALCULATED PROPERTIES

• Acid pKa: 9.911577
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.91959995
• LogD (pH = 7.4): -0.9183593
• Log P: -0.91703904
• Molar Refractivity: 27.5684 cm^3
• Polarizability: 10.066669 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%