5-[cyano(phenyl)methyl]-6-oxo-1,6-dihydropyrazine-2,3-dicarbonitrile

• ChemBase ID: 299959
• Molecular Formular: C14H7N5O
• Molecular Mass: 261.23828
• Monoisotopic Mass: 261.06505987
• SMILES: C(#N)c1nc(c(=O)[nH]c1C#N)C(c1ccccc1)C#N
• Canonical SMILES: N#CC(c1nc(C#N)c([nH]c1=O)C#N)c1ccccc1
• InChI: InChI=1S/C14H7N5O/c15-6-10(9-4-2-1-3-5-9)13-14(20)19-12(8-17)11(7-16)18-13/h1-5,10H,(H,19,20)
• InChIKey: AYYZLKCHDZQMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[cyano(phenyl)methyl]-6-oxo-1,6-dihydropyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 5-[cyano(phenyl)methyl]-6-oxo-1H-pyrazine-2,3-dicarbonitrile
• Synonyms: 5,6-Dicyano-3-(alpha-cyanobenzyl)-2-pyrazinone

Database IDs

• MDL Number: MFCD22988939
• PubChem SID: 180685490
• PubChem CID: 73996304

CALCULATED PROPERTIES

• Acid pKa: 1.3582518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06226871
• LogD (pH = 7.4): 0.062028423
• Log P: 1.0049698
• Molar Refractivity: 71.6331 cm^3
• Polarizability: 25.589092 Å^3
• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%