5-amino-1H-imidazole-4-carbonitrile

• ChemBase ID: 160198
• Molecular Formular: C4H4N4
• Molecular Mass: 108.10136
• Monoisotopic Mass: 108.04359615
• SMILES: c1nc(c([nH]1)N)C#N
• Canonical SMILES: Nc1c(nc[nH]1)C#N
• InChI: InChI=1S/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8)
• InChIKey: XEPBRDBFOSKYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1H-imidazole-4-carbonitrile; 4-amino-1H-imidazole-5-carbonitrile
• IUPAC Traditional name: 5-amino-1H-imidazole-4-carbonitrile; 5-amino-3H-imidazole-4-carbonitrile
• Synonyms: 5-Amino-4-cyanoimidazole; 5-Amino-4-imidazolecarbonitrile; 5-Cyano-4-aminoimidazole; NSC 139091; 4(5)-Amino-1H-imidazole-5(4)-carbonitrile; 4-Amino-1H-imidazole-5-carbonitrile; 5-amino-1h-imidazol-4-carbonitrile

Database IDs

• CAS Number: 5098-11-3
• MDL Number: MFCD00129663
• PubChem SID: 162254333
• PubChem CID: 78777

CALCULATED PROPERTIES

• Acid pKa: 11.801801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6436167
• LogD (pH = 7.4): -0.64293694
• Log P: -0.6429126
• Molar Refractivity: 28.3161 cm^3
• Polarizability: 10.165541 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 128-130°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%; 97%