881900-12-5

Basic information

• Product Name: 3-hydroxy-5-phenyl-1-benzothiophene-2-carbonitrile
• Synonyms: 3-Hydroxy-5-phenyl-1-benzothiophen-2-carbonitril
• CAS NO: 881900-12-5
• Molecular Formula: C₁₅H₉NOS
• Molecular Weight: 251.3031
• Mol File: 881900-12-5.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 491.9°C at 760 mmHg
• Flash Point: 251.3°C
• Density: 1.38g/cm³
• Vapor Pressure: 2.66E-10mmHg at 25°C
• Refractive Index: 1.742
• CAS DataBase Reference: 3-hydroxy-5-phenyl-1-benzothiophene-2-carbonitrile(CAS DataBase Reference)
• NIST Chemistry Reference: 3-hydroxy-5-phenyl-1-benzothiophene-2-carbonitrile(881900-12-5)
• EPA Substance Registry System: 3-hydroxy-5-phenyl-1-benzothiophene-2-carbonitrile(881900-12-5)

Safety Data

• Hazardous Substances Data: 881900-12-5(Hazardous Substances Data)

Upstream product

• 881900-11-4 5-bromo-3-hydroxy-1-benzothiophene-2-carbonitrile 
• 98-80-6 phenylboronic acid 
• 5794-88-7 5-Bromo-2-aminobenzoic acid 
• 881900-10-3 methyl 5-bromo-2-[(cyanomethyl)thio]benzoate 
• 881900-09-0 methyl 5-bromo-2-mercaptobenzoate 
• 61954-80-1 5-bromo-2-mercaptobenzoic acid 

Downstream Products

• 881900-13-6 2-[(2-cyano-5-phenyl-1-benzothien-3-yl)oxy]acetamide 
• 881899-88-3 3-amino-7-phenyl[1]benzothieno[3,2-b]furan-2-carboxamide 

Relevant articles and documents

Synthesis and structure activity relationship studies of benzothieno[3,2-b]furan derivatives as a novel class of IKKβ inhibitors

As a novel class of IKKβ inhibitors, a series of tricyclic furan derivatives was designed and synthesized based on the structure of known thiophene IKKβ inhibitors. Among the various fused furan derivatives synthesized, a benzothieno[3,2-b]furan derivative 13a displayed potent inhibitory activity towards IKKβ in enzymatic and cellular assays. The potent inhibitory activity originates from an intramolecular non-bonded S...O interaction which was confirmed by the X-ray structure of JNK3 with 16k. The introduction of further substituents on the core structure led to the discovery of the 6-alkoxy derivatives, which possessed a comparable IKKβ inhibitory activity to 13a and an improved metabolic stability. Among these, appropriately lipophilic compounds 16a, h, i, and 13g (logD>2) were found to possess good oral bioavailability.