5-methyl-6-phenylpyrazine-2,3-dicarbonitrile

• ChemBase ID: 300212
• Molecular Formular: C13H8N4
• Molecular Mass: 220.22942
• Monoisotopic Mass: 220.07489628
• SMILES: C(#N)c1nc(c(nc1C#N)c1ccccc1)C
• Canonical SMILES: N#Cc1nc(c2ccccc2)c(nc1C#N)C
• InChI: InChI=1S/C13H8N4/c1-9-13(10-5-3-2-4-6-10)17-12(8-15)11(7-14)16-9/h2-6H,1H3
• InChIKey: YKYXESCSPXPMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-phenylpyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 5-methyl-6-phenylpyrazine-2,3-dicarbonitrile
• Synonyms: 2,3-Dicyano-6-methyl-5-phenylpyrazine

Database IDs

• CAS Number: 52109-67-8
• MDL Number: MFCD05863478

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.18624
• LogD (pH = 7.4): 2.18624
• Log P: 2.18624
• Molar Refractivity: 61.7991 cm^3
• Polarizability: 24.950018 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 1
• 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%