Methyl 2-amino-4-(trifluoromethyl)benzoate

Base Information

• Chemical Name: Methyl 2-amino-4-(trifluoromethyl)benzoate
• CAS No.: 61500-87-6
• Molecular Formula: C9H8F3NO2
• Molecular Weight: 219.163
• Hs Code.: 2922499990
• European Community (EC) Number: 820-609-2
• ChEMBL ID: CHEMBL5085731
• DSSTox Substance ID: DTXSID90504027
• Wikidata: Q72487501
• Mol file: 61500-87-6.mol

Synonyms:methyl 2-amino-4-(trifluoromethyl)benzoate;61500-87-6;2-AMINO-4-TRIFLUOROMETHYL-BENZOIC ACID METHYL ESTER;CHEMBL5085731;MFCD08543939;2-amino-4-trifluoromethylbenzoic acid methyl ester;Benzoic acid, 2-amino-4-(trifluoromethyl)-, methyl ester;Methyl2-Amino-4-(trifluoromethyl)benzoate;2-amino-4-(trifluoromethyl)benzoic acid methyl ester;SCHEMBL1451351;DTXSID90504027;BDBM50581835;CK1200;AKOS015920016;CS-W022798;GS-4236;SB78782;Methyl 2-amino-4-trifluoromethylbenzoate;methyl 2-amino-4-trifluoromethyl-benzoate;SY022970;AM20061160;FT-0749004;M2905;methyl 2-amino-4-(trifluoromethyl)-benzoate;EN300-40866;A833270;Z415061492;Methyl 2-amino-4-(trifluoromethyl)benzoate

Chemical Property of Methyl 2-amino-4-(trifluoromethyl)benzoate

Chemical Property:

• Vapor Pressure: 0.00811mmHg at 25°C
• Melting Point: 65-68 °C(Solv: ethanol (64-17-5); water (7732-18-5))
• Refractive Index: 1.491
• Boiling Point: 267.5°C at 760 mmHg
• PKA: 1.06±0.10(Predicted)
• Flash Point: 115.6°C
• PSA: 52.32000
• Density: 1.343g/cm³
• LogP: 2.65540
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility.: soluble in Methanol
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 219.05071298
• Heavy Atom Count: 15
• Complexity: 242

Purity/Quality:

97% ^*data from raw suppliers

2-Amino-4-trifluoromethylbenzoicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=C(C=C1)C(F)(F)F)N
• Uses: 2-Amino-4-trifluoromethylbenzoic Acid Methyl Ester is an intermediate used to prepare quinazolinedione sulfonamides as competitive AMPA receptor antagonists. It is also used in the synthesis of (arylamino)pyrimidobenzazepinones and pyrimidobenzazepinethiones as inhibitors of polo-like kinase 1 and potential antitumor agents.

Technology Process of Methyl 2-amino-4-(trifluoromethyl)benzoate

There total 11 articles about Methyl 2-amino-4-(trifluoromethyl)benzoate 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%

methanol (67-56-1) + 2-amino-4-trifluoromethylbenzoic acid (402-13-1) → methyl 2-Amino-4-(trifluoromethyl)benzoate (61500-87-6)

Guidance literature:

With hydrogenchloride; for 12h; Heating;

DOI:10.1021/jm00360a015

Reference yield: 95.0%

methyl 2-nitro-4-trifluoromethylbenzoate (228418-45-9) → methyl 2-Amino-4-(trifluoromethyl)benzoate (61500-87-6)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In ethyl acetate; for 3h; under 3102.97 Torr;

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + 2-amino-4-trifluoromethylbenzoic acid (402-13-1) → methyl 2-Amino-4-(trifluoromethyl)benzoate (61500-87-6)

Guidance literature:

In diethyl ether;

DOI:10.1021/jm00074a020

upstream raw materials:

diazomethane

2-amino-4-trifluoromethylbenzoic acid

methanol

7-trifluoromethyl-1,2-dihydro-3,1-benzoxazine-2,4-dione

Downstream raw materials:

C₁₈H₁₃F₆N₃O₄

2-[3-(2-Iodo-phenyl)-ureido]-4-trifluoromethyl-benzoic acid methyl ester

methyl 2-(acetylamino)-4-(trifluoromethyl)benzoate

methyl 2-((4-methylphenyl)sulfonamido)-4-(trifluoromethyl)benzoate