6-oxo-5-(thiophen-3-yl)-1,6-dihydropyrazine-2,3-dicarbonitrile

• ChemBase ID: 300103
• Molecular Formular: C10H4N4OS
• Molecular Mass: 228.22996
• Monoisotopic Mass: 228.01058177
• SMILES: c1cscc1c1c(=O)[nH]c(c(n1)C#N)C#N
• Canonical SMILES: N#Cc1nc(c2cscc2)c(=O)[nH]c1C#N
• InChI: InChI=1S/C10H4N4OS/c11-3-7-8(4-12)14-10(15)9(13-7)6-1-2-16-5-6/h1-2,5H,(H,14,15)
• InChIKey: UNKZQYRUAFQDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-5-(thiophen-3-yl)-1,6-dihydropyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 5-oxo-6-(thiophen-3-yl)-4H-pyrazine-2,3-dicarbonitrile
• Synonyms: 5,6-Dicyano-3-thienyl-2-pyrazinone

Database IDs

• MDL Number: MFCD22988953

CALCULATED PROPERTIES

• Acid pKa: 1.8961331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1268811
• LogD (pH = 7.4): -0.12770948
• Log P: 0.8152244
• Molar Refractivity: 59.012 cm^3
• Polarizability: 20.783033 Å^3
• Polar Surface Area: 89.04 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%