5-TERT-BUTYL METHYLISOPHTHALATE

Base Information

• Chemical Name: 5-TERT-BUTYL METHYLISOPHTHALATE
• CAS No.: 161796-10-7
• Molecular Formula: C9H7BrO4
• Molecular Weight: 259.056
• Hs Code.: 2918990090
• Mol file: 161796-10-7.mol

Synonyms:5-Bromoisophthalic acid monomethyl ester;3-Bromo-5-(methoxycarbonyl)benzoicacid;1,3-Benzenedicarboxylicacid, 5-bromo-, monomethyl ester (9CI);

Chemical Property of 5-TERT-BUTYL METHYLISOPHTHALATE

Chemical Property:

• Melting Point: 191-193 °C
• Boiling Point: 385.271 °C at 760 mmHg
• PKA: 3.44±0.10(Predicted)
• Flash Point: 186.806 °C
• PSA: 63.60000
• Density: 1.66g/cm³
• LogP: 1.93390
• Storage Temp.: Sealed in dry,Room Temperature

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Bromo-5-(methoxycarbonyl)benzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 5-TERT-BUTYL METHYLISOPHTHALATE

There total 8 articles about 5-TERT-BUTYL METHYLISOPHTHALATE 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%

dimethyl 5-bromoisophthalate (51760-21-5) → 3-bromo-5-(methoxycarbonyl)benzoic acid (161796-10-7)

Guidance literature:

dimethyl 5-bromoisophthalate; With methanol; sodium hydroxide; In tetrahydrofuran; at 20 ℃;

With hydrogenchloride; In tetrahydrofuran; methanol; water;

Reference yield: 97.0%

5-aminoisophthalic acid monomethyl ester (28179-47-7) → 3-bromo-5-(methoxycarbonyl)benzoic acid (161796-10-7)

Guidance literature:

With n-Butyl nitrite; copper(ll) bromide; In acetonitrile; at 0 - 20 ℃; for 3.5h;

Reference yield: 84.0%

methyl 3-bromo-5-methylbenzoate (478375-40-5) → 3-bromo-5-(methoxycarbonyl)benzoic acid (161796-10-7)

Guidance literature:

With cerium(III) chloride; 1,1,1-trichloroethanol; oxygen; In acetonitrile; at 60 ℃; Irradiation;

DOI:10.1007/s11426-021-1032-7

upstream raw materials:

5-aminoisophthalic acid monomethyl ester

dimethyl 5-bromoisophthalate

5-nitro-1,3-benzenedicarboxylic acid, monomethyl ester

5-bromoisophthalic acid

Downstream raw materials:

tert-butyl methyl 5-bromoisophthalate

5-bromo-N-((R)-1-phenyl-ethyl)-isophthalamic acid monomethyl ester

(R)-methyl 3-bromo-5-(2-(methoxymethyl)pyrrolidine-1-carbonyl)benzoate

(2R,4R)-tert-butyl 2-((1S,2S)-2-(3-bromo-5-(methoxycarbonyl)benzamido)-1-(tert-butyldimethylsilyloxy)-3-(3,5-difluorophenyl)propyl)-4-propoxypyrrolidine-1-carboxylate

Refernces

• 1、 Jung, Young-Hwan,Yu, Jinha,Wen, Zhiwei,Salmaso, Veronica,Karcz, Tadeusz P.,Phung, Ngan B.,Chen, Zhoumou,Duca, Sierra,Bennett, John M.,Dudas, Steven,Salvemini, Daniela,Gao, Zhan-Guo,Cook, Donald N.,Jacobson, Kenneth A.. "Exploration of Alternative Scaffolds for P2Y14Receptor Antagonists Containing a Biaryl Core". . p. 9563 - 9589. Retrieved 2020/09/02.
• 2、 -. "HETEROCYCLIC P2Y14 RECEPTOR ANTAGONISTS". Paragraph 0219-0220. . Retrieved 2019/08/29.