Ethyl 3-bromopropionate

Base Information

• Chemical Name: Ethyl 3-bromopropionate
• CAS No.: 539-74-2
• Molecular Formula: C5H9BrO2
• Molecular Weight: 181.029
• Hs Code.: 29159000
• European Community (EC) Number: 208-724-0
• NSC Number: 21812
• UNII: 9B28G9S1JV
• DSSTox Substance ID: DTXSID9060235
• Nikkaji Number: J101.898A
• Wikipedia: Ethyl_3-bromopropionate
• Wikidata: Q27272296
• Mol file: 539-74-2.mol

Synonyms:Ethyl 3-bromopropanoate;Ethyl 3-bromopropionate;539-74-2;Propanoic acid, 3-bromo-, ethyl ester;3-Bromopropionic acid ethyl ester;ETHYL-3-BROMOPROPIONATE;Ethyl beta-bromopropionate;Propionic acid, 3-bromo-, ethyl ester;Ethyl .beta.-bromopropionate;CCRIS 9051;3-bromo-propionic acid ethyl ester;EINECS 208-724-0;MFCD00000251;NSC 21812;UNII-9B28G9S1JV;AI3-30431;9B28G9S1JV;NSC-21812;.beta.-Bromopropionic acid ethyl ester;ethyl 3bromopropionate;Ethyl3-bromopropanoate;ethyl-3-bromoproionate;Ethyl-3-bromopropanoate;ethyl-3-bromoproprionate;ethyl 3-bromo-propanoate;ethyl 3-bromo-propionate;SCHEMBL212144;Ethyl 3-bromopropionate, 98%;DTXSID9060235;FQTIYMRSUOADDK-UHFFFAOYSA-;3-bromopropanoic acid, ethyl ester;NSC21812;STL194306;AKOS005207111;beta-Bromo-propionic acid, ethyl ester;CS-W007449;DS-2424;3-BROMOPROPANOIC ACID ETHYL ESTER;SY001430;LS-188148;B0647;FT-0615242;FT-0668181;EN300-52880;F11254;.BETA.-BROMOPROPIONIC ACID ETHYL ESTER [MI];W-105688;Q27272296;F0001-1399

Chemical Property of Ethyl 3-bromopropionate

Chemical Property:

• Appearance/Colour: clear colorless to pale yellow liquid
• Vapor Pressure: 0.962mmHg at 25°C
• Melting Point: 184-186 °C(Solv: water (7732-18-5))
• Refractive Index: n20/D 1.452(lit.)
• Boiling Point: 179 °C at 760 mmHg
• Flash Point: 79.4 °C
• PSA: 26.30000
• Density: 1.417 g/cm³
• LogP: 1.33450
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Light Sensitive
• Solubility.: H2O: soluble
• Water Solubility.: Soluble in water, alcohol, chloroform, benzene.
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 179.97859
• Heavy Atom Count: 8
• Complexity: 72.8

Purity/Quality:

99%, ^*data from raw suppliers

Ethyl 3-Bromopropionate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Halogenated Esters
• Canonical SMILES: CCOC(=O)CCBr
• Uses: Ethyl 3-bromopropionate was used in the preparation of (3?,4?-dimethoxyphenyl)-5-oxopentanoic acid.

Technology Process of Ethyl 3-bromopropionate

There total 17 articles about Ethyl 3-bromopropionate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

ethyl acrylate (140-88-5,9003-32-1) → Ethyl 3-bromopropionate (539-74-2)

Guidance literature:

With hydrogen bromide; In diethyl ether; at 0 - 5 ℃; for 12h;

Reference yield: 91.0%

Acetyl bromide (506-96-7) + ethyl acrylate (140-88-5,9003-32-1) → Ethyl 3-bromopropionate (539-74-2)

Guidance literature:

With hydroquinone; In ethanol; at 20 - 55 ℃; for 2h;

Reference yield: 85.0%

ethyl 3-chloropropanoate (623-71-2) → Ethyl 3-bromopropionate (539-74-2) + 2-bromo-2’-chlorodiethyl ether (51070-66-7)

Guidance literature:

With sodium bromide; 1,1-dibromomethane; In N,N-dimethyl-formamide; at 100 ℃; for 6h;

upstream raw materials:

diazomethane

ethyl bromoacetate

3-Bromopropionic acid

ethanol

Downstream raw materials:

ethyl piperidine-1-propionate

3,4-dihydro-pyrido[1,2-a]pyrimidin-2-one

3-hexahydroazepin-1-yl-propionic acid ethyl ester

3-(2-oxo-1-phenyl-cyclohexyl)-propionic acid ethyl ester

Refernces

Discovery of potential anti-inflammatory drugs: Diaryl-1,2,4-triazoles bearing N-hydroxyurea moiety as dual inhibitors of cyclooxygenase-2 and 5-lipoxygenase

10.1039/c3ob41936c

The research presented in the "Organic & Biomolecular Chemistry" paper focuses on the discovery of potential anti-inflammatory drugs, specifically diaryl-1,2,4-triazoles bearing an N-hydroxyurea moiety, which serve as dual inhibitors of cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX). The study involves the synthesis and evaluation of a series of hybrid compounds derived from diaryl-1,2,4-triazole and hydroxamic acid or N-hydroxyurea, designed to act as novel anti-inflammatory agents. The synthesized compounds were biologically tested for their inhibitory activities against COX-2 and 5-LOX in vitro, with compound 15e showing optimal inhibitory activities. The selectivity of these compounds for COX-2 over COX-1 was also evaluated, with 15e demonstrating a selectivity index comparable to celecoxib. Additionally, the anti-inflammatory activity of selected compounds was assessed using xylene-induced ear edema in mice, albumen-induced paw edema in rats, and acetic acid-induced vascular permeability in mice models. The analgesic activity was evaluated using acetic acid-induced writhing response and hot-plate assays. Molecular modeling studies were conducted to understand the binding interactions of compound 15e with COX-2 and 5-LOX. The research suggests that compound 15e may be a promising anti-inflammatory agent for further evaluation. The reactants used in the synthesis include para-position substituted phenylhydrazine hydrochloride, ethyl 3-bromopropionate, hydroxylamine methanol solution, KOH, and various substituted phenyl rings, among others. The analyses involved high-performance liquid chromatography (HPLC), electrospray ionisation (ESI) mass spectrometry, infrared (IR) spectroscopy, and nuclear magnetic resonance (NMR) spectroscopy to determine the structures and purities of the synthesized compounds.

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