690260-94-7

Basic information

• Product Name: Ethyl 3-bromo-5-nitrobenzoate
• Synonyms: Ethyl 3-bromo-5-nitrobenzoate;Ethyl 3-bromo-5-nitrobenzoate 98%;Ethyl3-bromo-5-nitrobenzoate98%
• CAS NO: 690260-94-7
• Molecular Formula: C₉H₈BrNO₄
• Molecular Weight: 274.06812
• Product Categories: blocks;Bromides;Carboxes
• Mol File: 690260-94-7.mol
• Article Data: 7

Chemical Properties

• Boiling Point: 338.7 °C at 760 mmHg
• Flash Point: 158.6 °C
• Appearance: /
• Density: 1.594 g/cm³
• Vapor Pressure: 9.68E-05mmHg at 25°C
• Refractive Index: 1.576
• Storage Temp.: Sealed in dry,Room Temperature
• CAS DataBase Reference: Ethyl 3-bromo-5-nitrobenzoate(CAS DataBase Reference)
• NIST Chemistry Reference: Ethyl 3-bromo-5-nitrobenzoate(690260-94-7)
• EPA Substance Registry System: Ethyl 3-bromo-5-nitrobenzoate(690260-94-7)

Safety Data

• Hazard Codes: Xi
• Hazardous Substances Data: 690260-94-7(Hazardous Substances Data)

Usage

General Description

Ethyl 3-bromo-5-nitrobenzoate is a chemical compound with the molecular formula C9H8BrNO4. It is a yellow crystalline powder with a molecular weight of 263.07 g/mol. Ethyl 3-bromo-5-nitrobenzoate is commonly used as an intermediate in organic synthesis and pharmaceutical research. It is also used in the production of pesticides and other agricultural chemicals. Ethyl 3-bromo-5-nitrobenzoate is known to be a potential irritant to the skin, eyes, and respiratory system, and should be handled with caution. Its chemical structure consists of a benzene ring with a nitro group and a bromo group attached to it, as well as an ethyl ester functional group.

InChI:InChI=1/C9H8BrNO4/c1-2-15-9(12)6-3-7(10)5-8(4-6)11(13)14/h3-5H,2H2,1H3

Upstream product

• 6307-83-1 3-bromo-5-nitro-benzoic acid 
• 121-92-6 3-nitrobenzoic acid 
• 64-17-5 ethanol 
• 10394-67-9 ethyl 3-amino-5-nitrobenzoate 
• 106-95-6 allyl bromide 

Downstream Products

• 1314806-77-3 ethyl 3-bromo-5-(methylsulfonamido)benzoate 
• 690260-97-0 ethyl 3-bromo-5-(2-oxo-1-pyrrolidinyl)-benzoate 
• 690260-96-9 ethyl 3-bromo-5-[(4-chlorobutanoyl)-amino]-benzoate 
• 1445791-74-1 ethyl 3-((3-(tert-butyl)phenyl)amino)-5-nitrobenzoate 
• 1445791-68-3 ethyl 3-nitro-5-(m-tolylamino)benzoate 
• 1445791-54-7 ethyl 3-nitro-5-((3-(trifluoromethyl)phenyl)amino)benzoate 
• 1445791-52-5 ethyl 3-((3,5-difluorophenyl)amino)-5-nitrobenzoate 
• 1445791-49-0 ethyl 3-((3-hydroxyphenyl)amino)-5-nitrobenzoate 
• 1445791-70-7 3-(methyl(3-(trifluoromethyl)phenyl)amino)-5-nitrobenzoic acid 
• 1445788-18-0 3-((3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl)amino)-5-((3-(trifluoromethyl)phenyl)amino)benzoic acid 
• 1445788-16-8 ethyl 3-((3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl)amino)-5-((3-(trifluoromethyl)phenyl)amino)benzoate 
• 1445788-14-6 3-((3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl)amino)-5-((3,5-difluorophenyl)amino)benzoic acid 
• 1445788-12-4 ethyl 3-((3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl)amino)-5-((3,5-difluorophenyl)amino)benzoate 

Relevant articles and documents

COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY

In one aspect, compounds of Formula A, or a pharmaceutically acceptable salt thereof, are featured (Formula A) or a pharmaceutically acceptable salt thereof, wherein the variables shown in Formula A can be as defined anywhere herein.

Exploring Halogen Bonds in 5-Hydroxytryptamine 2B Receptor-Ligand Interactions

Here, we predicted the potential halogen bonding interaction between compound 2 and the 5-hydroxytryptamine 2B (5-HT2B) receptor and systematically assessed this interaction via structure-activity relationship analysis and molecular dynamics simulations. A physics-based computational protocol was then developed to further explore the opportunity of "designing in" halogen bonding interactions in structure-based ligand design for the 5-HT2B receptor, which not only facilitated the identification of previously uncharacterized halogen bonds in known 5-HT2B ligands but also enabled the rational design of halogen bonding interactions for the optimization of 5-HT2B ligands. As a proof-of-concept, a series of halogen-substituted analogues of doxepin was synthesized and evaluated, which showed improved in vitro and in vivo potency.

Triazole-linked reduced amide isosteres: An approach for the fragment-based drug discovery of anti-Alzheimer's BACE1 inhibitors

In the course of a β-site APP-cleaving enzyme 1 (BACE1) inhibitor discovery project an in situ synthesis/screening protocol was employed to prepare 120 triazole-linked reduced amide isostere inhibitors. Among these compounds, four showed modest (single digit micromolar) BACE1 inhibition. Our ligand design was based on a potent reduced amide isostere 1, wherein the P 2 amide moiety was replaced with an anti-1,2,3-triazole unit. Unfortunately, this replacement resulted in a 1000-fold decrease in potency. Docking studies of triazole-linked reduced amide isostere A3Z10 and potent oxadiazole-linked tertiary carbinamine 2a with BACE1 suggests that the docking poses of A3Z10 and 2a in the active sites are quite similar, with one exception. In the docked structures the placement of the protonated amine that engages D228 differs considerably between 2a and A3Z10. This difference could account for the lower BACE1 inhibition potency of A3Z10 and related compounds relative to 2a.