2-butyl-1H-imidazole-4,5-dicarbonitrile

• ChemBase ID: 40354
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1(c(nc([nH]1)CCCC)C#N)C#N
• Canonical SMILES: CCCCc1nc(c([nH]1)C#N)C#N
• InChI: InChI=1S/C9H10N4/c1-2-3-4-9-12-7(5-10)8(6-11)13-9/h2-4H2,1H3,(H,12,13)
• InChIKey: OUWKJJQNRUVCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1H-imidazole-4,5-dicarbonitrile
• IUPAC Traditional name: 2-butyl-1H-imidazole-4,5-dicarbonitrile
• Synonyms: 2-Butyl-1H-imidazole-4,5-dicarbonitrile

Database IDs

• CAS Number: 114772-25-7
• MDL Number: MFCD06496121
• PubChem SID: 162045117
• PubChem CID: 5260591

CALCULATED PROPERTIES

• Acid pKa: 8.575798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5852373
• LogD (pH = 7.4): 1.5610461
• Log P: 1.5855576
• Molar Refractivity: 48.2311 cm^3
• Polarizability: 18.117857 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 108 °C; 107-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%