N-Acetyl-3-(trifluoromethyl)phenylalanine

Base Information

• Chemical Name: N-Acetyl-3-(trifluoromethyl)phenylalanine
• CAS No.: 82337-57-3
• Molecular Formula: C12H12 F3 N O3
• Molecular Weight: 275.22
• Hs Code.: 2922498590
• DSSTox Substance ID: DTXSID90590566
• Mol file: 82337-57-3.mol

Synonyms:82337-57-3;AC-DL-PHE(3-CF3)-OH;N-Acetyl-3-(trifluoromethyl)phenylalanine;2-acetamido-3-[3-(trifluoromethyl)phenyl]propanoic acid;N-Acetyl-DL-(3-trifluoromethyl)phenylalanine;DTXSID90590566;AKOS013464405

Chemical Property of N-Acetyl-3-(trifluoromethyl)phenylalanine

Chemical Property:

• Vapor Pressure: 2.33E-08mmHg at 25°C
• Refractive Index: 1.491
• Boiling Point: 435.6°C at 760 mmHg
• Flash Point: 217.2°C
• PSA: 66.40000
• Density: 1.334g/cm³
• LogP: 2.22810
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 275.07692773
• Heavy Atom Count: 19
• Complexity: 344

Purity/Quality:

97% ^*data from raw suppliers

AC-DL-PHE-(3-TRIFLUOROMETHYL)-OH 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC(CC1=CC(=CC=C1)C(F)(F)F)C(=O)O

Technology Process of N-Acetyl-3-(trifluoromethyl)phenylalanine

There total 3 articles about N-Acetyl-3-(trifluoromethyl)phenylalanine 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:

(Z,E)-2-acetylamino-3-(3-trifluoromethyl-phenyl)-acrylic acid (3094-33-5) → 2-Acetamino-3-<3-trifluormethyl-phenyl>-propionsaeure (82337-57-3)

Guidance literature:

With hydrogen; palladium on activated charcoal;

DOI:10.1021/jo01075a015

Reference yield:

2-phenyl-4-(3-trifluoromethyl-benzylidene)-4H-oxazol-5-one (7648-22-8) → 2-Acetamino-3-<3-trifluormethyl-phenyl>-propionsaeure (82337-57-3)

Guidance literature:

Multi-step reaction with 2 steps

1: (hydrolysis)

2: H₂ / Pd-C

With hydrogen; palladium on activated charcoal;

DOI:10.1021/jo01075a015

Reference yield:

diethyl α-acetamido, α-(3-trifluoromethylbenzyl)malonate (21172-44-1) → 2-Acetamino-3-<3-trifluormethyl-phenyl>-propionsaeure (82337-57-3)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/jm00349a006

upstream raw materials:

diethyl α-acetamido, α-(3-trifluoromethylbenzyl)malonate

(Z,E)-2-acetylamino-3-(3-trifluoromethyl-phenyl)-acrylic acid

2-phenyl-4-(3-trifluoromethyl-benzylidene)-4H-oxazol-5-one

Downstream raw materials:

2-amino-3-(3-trifluoromethylphenyl)propanoic acid

((R)-2-(tert-butoxycarbonyl)amino)-3-(3-(trifluoromethyl)phenyl)propanoic acid

(R)-2-Amino-3-(3-trifluoromethyl-phenyl)-propionic acid; hydrochloride

methyl 2-acetamido-3-(3-(trifluoromethyl)phenyl)propanoate