Ethyl 2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanoate

Base Information

• Chemical Name: Ethyl 2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanoate
• CAS No.: 913849-17-9
• Molecular Formula: C₁₂H₁₄F₃NO₃
• Molecular Weight: 277.243
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID90582643
• Wikidata: Q82474128
• Mol file: 913849-17-9.mol

Synonyms:913849-17-9;Ethyl 2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanoate;ethyl 2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxypropanoate;Propanoic acid, 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-, ethyl ester;Ethyl 2-methyl-2-[[5-(trifluoromethyl)pyridin-2-yl]oxy]propanoate;ethyl 2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanoate;SCHEMBL524841;DTXSID90582643;AKOS016010172;E86086;Ethyl2-methyl-2-[[5-(trifluoromethyl)pyridin-2-yl]oxy]propanoate;Propanoicacid,2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-,ethyl ester

Chemical Property of Ethyl 2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanoate

Chemical Property:

• Vapor Pressure: 0.00193mmHg at 25°C
• Boiling Point: 291.6°C at 760 mmHg
• Flash Point: 130.2°C
• PSA: 48.42000
• Density: 1.225g/cm³
• LogP: 2.82090
• Storage Temp.: 2-8°C
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 277.09257779
• Heavy Atom Count: 19
• Complexity: 318

Purity/Quality:

Ethyl2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(C)(C)OC1=NC=C(C=C1)C(F)(F)F

Technology Process of Ethyl 2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanoate

There total 2 articles about Ethyl 2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanoate 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: 32.0%

ethyl 2-bromoisobutyrate (600-00-0) + 2-hydroxy-5-(trifluoromethyl)pyridine (33252-63-0) → ethyl 2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanoate (913849-17-9)

Guidance literature:

With caesium carbonate; In acetonitrile; at 65 - 70 ℃; for 14h;

Reference yield:

2-chloro-5-trifluoromethylpyridine (52334-81-3) → ethyl 2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanoate (913849-17-9)

Guidance literature:

ethyl 2-hydroxy-2,2-dimethylethanoate; With potassium hexamethylsilazane; In tetrahydrofuran; at -70 - -62 ℃; for 0.666667h;

2-chloro-5-trifluoromethylpyridine; In tetrahydrofuran; at -62 - 20 ℃; for 16h;

Reference yield:

ethyl 2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanoate (913849-17-9) → N-[(1S,2S)-3-(4-chlorophenyl)-1-methyl-2-phenyl-propyl]-2-(5-trifluoromethylpyridyloxy)-2-methylpropanamide

Guidance literature:

Multi-step reaction with 2 steps

1: NaOH / acetonitrile; H₂O / 50 °C

2: N-methylmorpholine; PyBOP / CH₂Cl₂ / 20 °C

With 4-methyl-morpholine; sodium hydroxide; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; In dichloromethane; water; acetonitrile;

DOI:10.1021/jm060996+

upstream raw materials:

ethyl 2-bromoisobutyrate

2-hydroxy-5-(trifluoromethyl)pyridine

2-chloro-5-trifluoromethylpyridine

Downstream raw materials:

2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanoic acid

2-ethoxy-5-trifluoromethylpyridine

taranabant

N-[(1R,2R)-3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide