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

• ChemBase ID: 159943
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: c1([nH]c(c(n1)C(=O)N)C#N)N
• Canonical SMILES: N#Cc1[nH]c(nc1C(=O)N)N
• InChI: InChI=1S/C5H5N5O/c6-1-2-3(4(7)11)10-5(8)9-2/h(H2,7,11)(H3,8,9,10)
• InChIKey: CPCUWIMIPGRPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-cyano-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 2-amino-5-cyano-1H-imidazole-4-carboxamide
• Synonyms: 2-Amino-4-cyano-1H-imidazole-5-carboxamide; 2-Amino-5-cyano-1H-imidazole-4-carboxamide; 2-Amino-4-cyano-5-imidazolecarboxamide

Database IDs

• CAS Number: 125815-68-1
• PubChem SID: 162254078
• PubChem CID: 29971487

CALCULATED PROPERTIES

• Acid pKa: 7.3292627
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2889619
• LogD (pH = 7.4): -1.5566863
• Log P: -1.2773123
• Molar Refractivity: 37.492 cm^3
• Polarizability: 13.113936 Å^3
• Polar Surface Area: 121.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Light Beige Solid
• Melting Point: >300°C dec.

Safety Information

• Storage Condition: -20°C Freezer