5-methyl-6-oxo-1,6-dihydropyrazine-2,3-dicarbonitrile

• ChemBase ID: 274951
• Molecular Formular: C7H4N4O
• Molecular Mass: 160.13286
• Monoisotopic Mass: 160.03851077
• SMILES: n1c(c([nH]c(=O)c1C)C#N)C#N
• Canonical SMILES: N#Cc1[nH]c(=O)c(nc1C#N)C
• InChI: InChI=1S/C7H4N4O/c1-4-7(12)11-6(3-9)5(2-8)10-4/h1H3,(H,11,12)
• InChIKey: GWQUFNJIVJLZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-oxo-1,6-dihydropyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 5-methyl-6-oxo-1H-pyrazine-2,3-dicarbonitrile
• Synonyms: 5-methyl-6-oxo-1,6-dihydropyrazine-2,3-dicarbonitrile; 5,6-Dicyano-3-methyl-2-pyrazinone

Database IDs

• MDL Number: MFCD18839027
• PubChem SID: 164330861
• PubChem CID: 12619141

CALCULATED PROPERTIES

• Acid pKa: 2.2831664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5629003
• LogD (pH = 7.4): -1.5649164
• Log P: -0.6219977
• Molar Refractivity: 41.6402 cm^3
• Polarizability: 14.377572 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.562

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: 95%; 97%