(E)-3-(4-tert-butylphenylsulfonyl)acrylonitrile

Base Information

• Chemical Name: (E)-3-(4-tert-butylphenylsulfonyl)acrylonitrile
• CAS No.: 196309-76-9
• Molecular Formula: C13H15NO2S
• Molecular Weight: 249.3287
• Hs Code.: 29309090
• European Community (EC) Number: 810-953-1
• DSSTox Substance ID: DTXSID101017376
• Nikkaji Number: J870.168G,J1.519.137F
• Wikidata: Q76304685
• ChEMBL ID: CHEMBL270299
• Mol file: 196309-76-9.mol

Synonyms:3-((4-(1,1-dimethylethyl)phenyl)sulfonyl)-2-propenenitrile;BAY 11-7083;BAY 11-7085;BAY 117085;BAY-11-7083;BAY-117085

Chemical Property of (E)-3-(4-tert-butylphenylsulfonyl)acrylonitrile

Chemical Property:

• Appearance/Colour: white solid
• Vapor Pressure: 7.73E-07mmHg at 25°C
• Melting Point: 80-82℃
• Refractive Index: 1.534
• Boiling Point: 407.1 °C at 760 mmHg
• Flash Point: 200 °C
• PSA: 66.31000
• Density: 1.144 g/cm³
• LogP: 3.87588
• Storage Temp.: Store at +4°C
• Sensitive.: Light Sensitive
• Solubility.: DMSO: >25 mg/mL, soluble
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 249.08234989
• Heavy Atom Count: 17
• Complexity: 420

Purity/Quality:

98%,99%, ^*data from raw suppliers

Bay 11-7085 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C=CC#N
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)/C=C/C#N
• Uses: In the classical pathway of NF-κB activation, phosphorylation of the inhibitor of NF-κB (IκBα) releases the inhibitor from NF-κB, allowing IκBα degradation and NF-κB activation and nuclear import. BAY-11-7085 is an irreversible inhibitor of IκBα phosphorylation, preventing activation of NF-κB by cytokines and lipopolysaccharide (IC50 = 10 μM). It blocks gene expression that is regulated through the classical pathway of NF-κB activation and in this way blocks apoptosis, cell adhesion, and inflammation. BAY-11-7085 is also used to study IκBα actions that are independent of NF-κB signaling. Bay 11-7085 has been used as: nuclear factor-κB inhibitor in Panc-1 cells, macrophages inhibitory κB kinase IKK inhibitor in human astrocytoma cells U87MGs phospho-p65 inhibitor human monocyte cell line THP-1