2-(pyridin-3-yl)-1H-imidazole-4,5-dicarbonitrile

• ChemBase ID: 298061
• Molecular Formular: C10H5N5
• Molecular Mass: 195.1802
• Monoisotopic Mass: 195.05449519
• SMILES: c1cc(cnc1)c1[nH]c(c(n1)C#N)C#N
• Canonical SMILES: N#Cc1[nH]c(nc1C#N)c1cccnc1
• InChI: InChI=1S/C10H5N5/c11-4-8-9(5-12)15-10(14-8)7-2-1-3-13-6-7/h1-3,6H,(H,14,15)
• InChIKey: WQTDWSVOJGTEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-1H-imidazole-4,5-dicarbonitrile
• IUPAC Traditional name: 2-(pyridin-3-yl)-1H-imidazole-4,5-dicarbonitrile
• Synonyms: 4,5-Dicyano-2-(3-pyridyl)imidazole; 4,5-二氰基-2-(3-吡啶基)咪唑

Database IDs

• MDL Number: MFCD16658865
• PubChem SID: 180683592
• PubChem CID: 12405514

CALCULATED PROPERTIES

• Acid pKa: 7.292403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65949494
• LogD (pH = 7.4): 0.38479623
• Log P: 0.67991745
• Molar Refractivity: 62.9062 cm^3
• Polarizability: 20.195112 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• 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%