N-(4-Chlorophenyl)-2-fluoro-N-phenylalanine

Base Information

• Chemical Name: N-(4-Chlorophenyl)-2-fluoro-N-phenylalanine
• CAS No.: 754944-16-6
• Molecular Formula: C₉H₉ClFNO₂
• Molecular Weight: 217.627
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID40699255
• Mol file: 754944-16-6.mol

Synonyms:DTXSID40699255;N-(4-Chlorophenyl)-2-fluoro-N-phenylalanine

Chemical Property of N-(4-Chlorophenyl)-2-fluoro-N-phenylalanine

Chemical Property:

• PSA: 63.32000
• LogP: 2.13380
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 293.0618845
• Heavy Atom Count: 20
• Complexity: 341

Purity/Quality:

99%+ ^*data from raw suppliers

4-Chloro-2-fluoro-DL-phenylalanine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)O)(N(C1=CC=CC=C1)C2=CC=C(C=C2)Cl)F

Technology Process of N-(4-Chlorophenyl)-2-fluoro-N-phenylalanine

There total 3 articles about N-(4-Chlorophenyl)-2-fluoro-N-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: 70.0%

(2S,5S)-1-(tert-Butyloxycarbonyl)-2-(tert-butyl)-3-methyl-5-(4'-chloro-2'-fluorobenzyl)-1,3-imidazolidine-4-one (185826-38-4) → (S)-4-Chloro-2-fluorophenylalanine (754944-16-6)

Guidance literature:

With hydrogenchloride; at 180 - 200 ℃; for 4h;

DOI:10.1016/S0022-1139(96)03488-4

Reference yield:

4-chloro-2-fluorotoluene (452-75-5) → (S)-4-Chloro-2-fluorophenylalanine (754944-16-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 65 percent / NBS, benzoyl peroxide / CCl₄ / Heating

2: 70 percent / LDA / tetrahydrofuran / 1.) -78 deg C, 30 min, 2.) -78 deg C, 1 h

3: 70 percent / 6 N HCl / 4 h / 180 - 200 °C

With hydrogenchloride; N-Bromosuccinimide; Perbenzoic acid; lithium diisopropyl amide; In tetrahydrofuran; tetrachloromethane;

DOI:10.1016/S0022-1139(96)03488-4

Reference yield:

1-(bromomethyl)-4-chloro-2-fluorobenzene (71916-82-0) → (S)-4-Chloro-2-fluorophenylalanine (754944-16-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / LDA / tetrahydrofuran / 1.) -78 deg C, 30 min, 2.) -78 deg C, 1 h

2: 70 percent / 6 N HCl / 4 h / 180 - 200 °C

With hydrogenchloride; lithium diisopropyl amide; In tetrahydrofuran;

DOI:10.1016/S0022-1139(96)03488-4

upstream raw materials:

(2S,5S)-1-(tert-Butyloxycarbonyl)-2-(tert-butyl)-3-methyl-5-(4'-chloro-2'-fluorobenzyl)-1,3-imidazolidine-4-one

4-chloro-2-fluorotoluene

1-(bromomethyl)-4-chloro-2-fluorobenzene

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