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

• ChemBase ID: 298592
• Molecular Formular: C12H6N6
• Molecular Mass: 234.21624
• Monoisotopic Mass: 234.06539422
• SMILES: c1cnccc1c1nc(c(n1CC#N)C#N)C#N
• Canonical SMILES: N#CCn1c(nc(c1C#N)C#N)c1ccncc1
• InChI: InChI=1S/C12H6N6/c13-3-6-18-11(8-15)10(7-14)17-12(18)9-1-4-16-5-2-9/h1-2,4-5H,6H2
• InChIKey: QPUUMBCRXZGNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyanomethyl)-2-(pyridin-4-yl)-1H-imidazole-4,5-dicarbonitrile
• IUPAC Traditional name: 1-(cyanomethyl)-2-(pyridin-4-yl)imidazole-4,5-dicarbonitrile
• Synonyms: 1-Cyanomethyl-4,5-dicyano-2-(4-pyridyl)imidazole; 1-氰甲基-4,5-二氰基-2-(4-吡啶基)咪唑

Database IDs

• MDL Number: MFCD20265215
• PubChem SID: 180684123
• PubChem CID: 73995714

CALCULATED PROPERTIES

• Acid pKa: 11.086509
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42446542
• LogD (pH = 7.4): 0.43924284
• Log P: 0.4395257
• Molar Refractivity: 72.8668 cm^3
• Polarizability: 23.726166 Å^3
• Polar Surface Area: 102.08 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%