tert-butyl 4,5-dicyano-2-(pyridin-4-yl)-1H-imidazole-1-carboxylate

• ChemBase ID: 298577
• Molecular Formular: C15H13N5O2
• Molecular Mass: 295.29602
• Monoisotopic Mass: 295.10692468
• SMILES: CC(C)(C)OC(=O)n1c(c(nc1c1ccncc1)C#N)C#N
• Canonical SMILES: N#Cc1c(C#N)nc(n1C(=O)OC(C)(C)C)c1ccncc1
• InChI: InChI=1S/C15H13N5O2/c1-15(2,3)22-14(21)20-12(9-17)11(8-16)19-13(20)10-4-6-18-7-5-10/h4-7H,1-3H3
• InChIKey: GTGSOQMYQRLHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4,5-dicyano-2-(pyridin-4-yl)-1H-imidazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4,5-dicyano-2-(pyridin-4-yl)imidazole-1-carboxylate
• Synonyms: 1-Boc-4,5-dicyano-2-(4-pyridyl)imidazole; 1-Boc-4,5-二氰基-2-(4-吡啶基)咪唑

Database IDs

• MDL Number: MFCD20265211
• PubChem SID: 180684108
• PubChem CID: 73995704

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6696668
• LogD (pH = 7.4): 1.6729355
• Log P: 1.6729773
• Molar Refractivity: 87.6057 cm^3
• Polarizability: 30.170242 Å^3
• Polar Surface Area: 104.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%