Methyl 3-(4-bromophenyl)isoxazole-5-carboxylate

Base Information

• Chemical Name: Methyl 3-(4-bromophenyl)isoxazole-5-carboxylate
• CAS No.: 377053-86-6
• Molecular Formula: C₁₁H₈BrNO₃
• Molecular Weight: 282.093
• European Community (EC) Number: 846-387-7

Synonyms:methyl 3-(4-bromophenyl)isoxazole-5-carboxylate;377053-86-6;methyl 3-(4-bromophenyl)-1,2-oxazole-5-carboxylate;SCHEMBL15919469;CQA05386;MFCD02737761;STL329331;AKOS001597459;CCG-106032;3 - (4 - bromine phenyl) different oxazole - 5 - carboxylic acid methyl ester;DS-19241;CS-0150823;EU-0070838;EN300-268623;F52831;methyl3-(4-bromophenyl)isoxazole-5-carboxylate;A918705;Z2050071638;3-(4-Bromine phenyl) different oxazole-5-carboxylic acid methyl ester

Chemical Property of Methyl 3-(4-bromophenyl)isoxazole-5-carboxylate

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 280.96876
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

97% ^*data from raw suppliers

Methyl3-(4-bromophenyl)isoxazole-5-carboxylate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC(=NO1)C2=CC=C(C=C2)Br

Technology Process of Methyl 3-(4-bromophenyl)isoxazole-5-carboxylate

There total 4 articles about Methyl 3-(4-bromophenyl)isoxazole-5-carboxylate 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: 98.0%

propynoic acid methyl ester (922-67-8) + 4-bromo-N-hydroxybenzenecarboximidoyl chloride (29203-58-5) → methyl 3-(4-bromophenyl)isoxazole-5-carboxylate (377053-86-6)

Guidance literature:

With copper; triethylamine; In acetonitrile; at 20 ℃; for 0.333333h; regioselective reaction; Inert atmosphere;

DOI:10.1002/jhet.2065

Reference yield: 32.0%

C7H7BrClNO + propynoic acid methyl ester (922-67-8) → methyl 3-(4-bromophenyl)isoxazole-5-carboxylate (377053-86-6)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 12h;

Reference yield:

4-bromo-benzaldehyde (1122-91-4) → methyl 3-(4-bromophenyl)isoxazole-5-carboxylate (377053-86-6)

Guidance literature:

Multi-step reaction with 3 steps

1: hydroxylamine hydrochloride; sodium hydroxide / ethanol; water / 2 h / 5 - 20 °C

2: N-chloro-succinimide / N,N-dimethyl-formamide / 1 h / 50 °C / Inert atmosphere

3: triethylamine / dichloromethane / 12 h / 0 - 20 °C

With N-chloro-succinimide; hydroxylamine hydrochloride; triethylamine; sodium hydroxide; In ethanol; dichloromethane; water; N,N-dimethyl-formamide;

upstream raw materials:

propynoic acid methyl ester

4-bromo-benzaldehyde

4-bromobenzaldehyde oxime

4-bromo-N-hydroxybenzenecarboximidoyl chloride

Downstream raw materials:

3-(4'-(4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl)-[1,1'-biphenyl]-4-yl)isoxazole-5-carboxylic acid hydrochloride

(R)-1-(3-(4'-(4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl)-[1,1'-biphenyl]-4-yl)isoxazole-5-carbonyl)pyrrolidine-2-carboxylic acid hydrochloride

C₃₀H₂₅N₅O₆

C₃₉H₄₀N₆O₇

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