1-(cyanomethyl)-2-(4-cyanophenyl)-1H-imidazole-4,5-dicarbonitrile

• ChemBase ID: 298721
• Molecular Formular: C14H6N6
• Molecular Mass: 258.23764
• Monoisotopic Mass: 258.06539422
• SMILES: c1cc(ccc1C#N)c1nc(c(n1CC#N)C#N)C#N
• Canonical SMILES: N#CCn1c(nc(c1C#N)C#N)c1ccc(cc1)C#N
• InChI: InChI=1S/C14H6N6/c15-5-6-20-13(9-18)12(8-17)19-14(20)11-3-1-10(7-16)2-4-11/h1-4H,6H2
• InChIKey: OAMIMEALBFOHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyanomethyl)-2-(4-cyanophenyl)-1H-imidazole-4,5-dicarbonitrile
• IUPAC Traditional name: 1-(cyanomethyl)-2-(4-cyanophenyl)imidazole-4,5-dicarbonitrile
• Synonyms: 1-Cyanomethyl-2-(4-cyanophenyl)-4,5-dicyanoimidazole; 1-氰基甲基-2-(4-氰苯基)-4,5-二氰基咪唑

Database IDs

• MDL Number: MFCD20265274
• PubChem SID: 180684252
• PubChem CID: 73995824

CALCULATED PROPERTIES

• Acid pKa: 11.089741
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5132931
• LogD (pH = 7.4): 1.5132058
• Log P: 1.5132943
• Molar Refractivity: 80.7453 cm^3
• Polarizability: 26.447659 Å^3
• Polar Surface Area: 112.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 4-9-20-26-27-36/37-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H310-H330-H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A

Product Information

• Purity: 97%