Methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate

Base Information

• Chemical Name: Methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate
• CAS No.: 878745-51-8
• Molecular Formula: C7H5 F3 N2 O2
• Molecular Weight: 206.12200
• Hs Code.: 2933599090
• European Community (EC) Number: 688-392-5
• DSSTox Substance ID: DTXSID40590278
• Wikidata: Q82484010
• Mol file: 878745-51-8.mol

Synonyms:Methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate;878745-51-8;Methyl2-(trifluoromethyl)pyrimidine-4-carboxylate;METHYL 2-TRIFLUOROMETHYL-4-PYRIMIDINE CARBOXYLATE;2-Trifluoromethyl-pyrimidine-4-carboxylic acid methyl ester;4-Pyrimidinecarboxylic acid, 2-(trifluoromethyl)-, methyl ester;SCHEMBL353759;DTXSID40590278;BCP26514;MFCD05662690;AKOS015851486;PS-6901;SB58974;DB-001044;AM20110263;A15868;Methyl-2-trifluoromethyl-4-pyrimidine carboxylate;2-(Trifluoromethyl)pyrimidine-4-carboxylic acid methyl ester;4-Pyrimidinecarboxylicacid,2-(trifluoromethyl)-,methyl ester

Chemical Property of Methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate

Chemical Property:

• Vapor Pressure: 2.66mmHg at 25°C
• Boiling Point: 163.8ºC at 760 mmHg
• Flash Point: 52.9ºC
• PSA: 52.08000
• Density: 1.29g/cm3
• LogP: 1.28200
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 206.03031189
• Heavy Atom Count: 14
• Complexity: 220

Purity/Quality:

NLT 98% ^*data from raw suppliers

Methyl2-(Trifluoromethyl)pyrimidine-4-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=NC(=NC=C1)C(F)(F)F
• Uses: Methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate is used as pharmaceutical intermediate.

Technology Process of Methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate

There total 1 articles about Methyl 2-(trifluoromethyl)pyrimidine-4-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: 88.0%

methanol (67-56-1) + carbon monoxide (201230-82-2) + 4-chloro-2-(trifluoromethyl)pyrimidine (1514-96-1) → methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate (878745-51-8)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine; at 80 ℃; for 16h; under 2585.81 Torr;

Reference yield: 99.0%

methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate (878745-51-8) → 2-(trifluoromethyl)pyrimidine-4-carboxamide (914348-10-0)

Guidance literature:

With ammonia; In methanol; at 50 ℃; for 16h;

Reference yield: 68.0%

methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate (878745-51-8) → 2-(trifluoromethyl)pyrimidine-4-carboxylic acid (878742-59-7)

Guidance literature:

With lithium hydroxide monohydrate; water; In methanol; at 20 ℃; for 2h; Inert atmosphere;

upstream raw materials:

methanol

carbon monoxide

4-chloro-2-(trifluoromethyl)pyrimidine

Downstream raw materials:

2-(trifluoromethyl)pyrimidine-4-carboxamide

2-(trifluoromethyl)pyrimidine-4-carboxylic acid

3-[1-methyl-1-(2-trifluoromethyl-pyrimidin-4-yl)-ethylamino]-1-(4-trifluoromethoxyphenyl)-5-(R)-(3-fluoro-phenyl)-1,5-dihydro-pyrrol-2-one

(3R,5R)-3-[1-methyl-1-(2-trifluoromethyl-pyrimidin-4-yl)-ethylamino]-5-(3-fluoro-phenyl)-1-(4-trifluoromethoxy-phenyl)-pyrrolidin-2-one

Refernces

• 1、 -. "IRAK DEGRADERS AND USES THEREOF". Paragraph 00512; 001064-001066. . Retrieved 2021/06/26.
• 2、 -. "KCNT1 INHIBITORS AND METHODS OF USE". Paragraph 000843. . Retrieved 2020/11/23.