884504-63-6

Basic information

• Product Name: 4-(3-BROMOPHENYL)-4-OXOBUTYRONITRILE
• Synonyms: 4-(3-BROMOPHENYL)-4-OXOBUTYRONITRILE
• CAS NO: 884504-63-6
• Molecular Formula: C₁₀H₈BrNO
• Molecular Weight: 238.08
• Mol File: 884504-63-6.mol
• Article Data: 6

Chemical Properties

• Boiling Point: 390.5°C at 760 mmHg
• Flash Point: 190°C
• Appearance: /
• Density: 1.455g/cm³
• Vapor Pressure: 2.64E-06mmHg at 25°C
• Refractive Index: 1.563
• CAS DataBase Reference: 4-(3-BROMOPHENYL)-4-OXOBUTYRONITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: 4-(3-BROMOPHENYL)-4-OXOBUTYRONITRILE(884504-63-6)
• EPA Substance Registry System: 4-(3-BROMOPHENYL)-4-OXOBUTYRONITRILE(884504-63-6)

Safety Data

• Hazardous Substances Data: 884504-63-6(Hazardous Substances Data)

Usage

InChI:InChI=1/C10H8BrNO/c11-9-4-1-3-8(7-9)10(13)5-2-6-12/h1,3-4,7H,2,5H2

Upstream product

• 2142-63-4 1-(3-Bromophenyl)ethanone 
• 75-05-8 acetonitrile 
• 3132-99-8 m-bromobenzoic aldehyde 
• 107-13-1 acrylonitrile 

Downstream Products

• 1616373-19-3 3-(3-(3-(5-aminopyridin-2-yl)phenyl)propyl)-1-(4-(tert-butyl)benzyl)-4-ethyl-1H-1,2,4-triazol-5(4H)-one 
• 1616372-47-4 N-(6-(3-(3-(1-(4-(tert-butyl)benzyl)-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl)phenyl)pyridin-3-yl)benzenesulfonamide 
• 1616372-40-7 1-(3'-(3-(1-(4-(tert-butyl)benzyl)-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl)-4-ethoxy-[1,1'-biphenyl]-3-yl)cyclopropanecarboxylic acid 
• 1616372-36-1 2-(3'-(3-(1-(4-(tert-butyl)benzyl)-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl)-[1,1'-biphenyl]-3-yl)acetic acid 
• 1616372-83-8 C₃₄H₄₁N₃O₃ 
• 1616372-72-5 1-(4-(tert-butyl)benzyl)-4-ethyl-3-(3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propyl)-1H-1,2,4-triazol-5(4H)-one 
• 1616372-71-4 3-(3-(3-bromophenyl)propyl)-1-(4-(tert-butyl)benzyl)-4-ethyl-1H-1,2,4-triazol-5(4H)-one 
• 1616373-17-1 methyl 2-(3'-(3-(1-(4-(tert-butyl)benzyl)-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl)-3-hydroxy-[1,1'-biphenyl]-4-yl)acetate 
• 1616372-69-0 3-(3-(3-bromophenyl)propyl)-4-ethyl-1H-1,2,4-triazol-5(4H)-one 
• 1616373-16-0 methyl 2-(3-(benzyloxy)-3'-(3-(1-(4-(tert-butyl)benzyl)-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl)-[1,1'-biphenyl]-4-yl)acetate 
• 1616372-66-7 2-(3'-(3-(1-(4-(tert-butyl)benzyl)-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl)-3-hydroxy-[1,1'-biphenyl]-4-yl)acetic acid 
• 1616372-70-3 2-(4-(3-bromophenyl)butanoyl)-N-ethylhydrazinecarboxamide 
• 1616372-60-1 3-(3-(3'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-3-yl)propyl)-1-(4-(tert-butyl)benzyl)-4-ethyl-1H-1,2,4-triazol-5(4H)-one 
• 1616373-07-9 1-(4-(tert-butyl)benzyl)-3-(3,3-difluoro-3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propyl)-4-ethyl-1H-1,2,4-triazol-5(4H)-one 

Relevant articles and documents

Ag2CO3-mediated direct functionalization of alkyl nitriles: Facile synthesis of γ-ketonitriles through nitrile alkylation of enol acetates

Direct C(sp3)-H functionalization of alkyl nitriles is a low toxic and facile route to nitrile-containing compounds. In this research, the Ag2CO3-mediated nitrile methylenation of enol acetates is developed to prepare γ-ketonitriles through the direct C(sp3)-H oxidative functionalization of acetonitrile. A radical pathway is proposed, and acetonitrile serves both as solvent and CN-containing radical source.

Core refinement toward permeable β-secretase (BACE-1) inhibitors with low hERG activity

By use of iterative design aided by predictive models for target affinity, brain permeability, and hERG activity, novel and diverse compounds based on cyclic amidine and guanidine cores were synthesized with the goal of finding BACE-1 inhibitors as a treatment for Alzheimer's disease. Since synthesis feasibility had low priority in the design of the cores, an extensive synthesis effort was needed to make the relevant compounds. Syntheses of these compounds are reported, together with physicochemical properties and structure-activity relationships based on in vitro data. Four crystal structures of diverse amidines binding in the active site are deposited and discussed. Inhibitors of BACE-1 with 3 μM to 32 nM potencies in cells are shown, together with data on in vivo brain exposure levels for four compounds. The results presented show the importance of the core structure for the profile of the final compounds.

AMINO-5-[4-(DIFLUOROMETHOXY)-PHENYL]-5-PHENYLIMIDAZOLONE COMPOUNDS FOR THE INHIBITION OF BETA-SECRETASE

The present invention provides a 2-amino-5-[4-(difluoromethoxy)phenyl]-5-phenylimidazolone compound of formula I The present invention also provides methods for the use thereof to inhibit β-secretase (BACE) and treat β-amyloid deposits and neurofibrillary tangles.