3,4-Difluoro-l-phenylalanine

Base Information

• Chemical Name: 3,4-Difluoro-l-phenylalanine
• CAS No.: 31105-90-5
• Molecular Formula: C9H9F2NO2
• Molecular Weight: 201.173
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID50351993
• Nikkaji Number: J1.240.617G
• Wikidata: Q27460124
• ChEMBL ID: CHEMBL1232622
• Mol file: 31105-90-5.mol

Synonyms:31105-90-5;3,4-difluoro-l-phenylalanine;(S)-2-Amino-3-(3,4-difluorophenyl)propanoic acid;L-3,4-Difluorophenylalanine;(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid;Phenylalanine, 3,4-difluoro-;(2S)-2-azaniumyl-3-(3,4-difluorophenyl)propanoate;H-PHE(3,4-F2)-OH;Alanine, 3-(3,4-difluorophenyl)-, L- (8CI);H-D-Phe(m,p-f2)-OH;SCHEMBL44052;(S)-2-Amino-3-(3,4-difluorophenyl)propanoicacid;CHEMBL1232622;DTXSID50351993;L-Phenylalanine, 3,4-difluoro-;PRAWYXDDKCVZTL-QMMMGPOBSA-N;BCP11620;MFCD01075125;AKOS015854042;AC-9905;AM82094;DS-3407;HY-79164;CS-0011206;A820718;J-300393;Q27460124;3,4-Difluoro-L-phenylalanine

Chemical Property of 3,4-Difluoro-l-phenylalanine

Chemical Property:

• Vapor Pressure: 0.000234mmHg at 25°C
• Refractive Index: 1.536
• Boiling Point: 311.9 °C at 760 mmHg
• PKA: 2.16±0.20(Predicted)
• Flash Point: 142.5 °C
• PSA: 63.32000
• Density: 1.379 g/cm³
• LogP: 1.61950
• Storage Temp.: Store at 0-5°C
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 201.06013485
• Heavy Atom Count: 14
• Complexity: 213

Purity/Quality:

97% ^*data from raw suppliers

L-3,4-Difluorophenylalanine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)F)F
• Isomeric SMILES: C1=CC(=C(C=C1C[C@@H](C(=O)O)N)F)F

Technology Process of 3,4-Difluoro-l-phenylalanine

There total 7 articles about 3,4-Difluoro-l-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:

(E)-3-(3,4-difluorophenyl)acrylic acid (112897-97-9) → (L)-2-amino-3-(3,4-difluorophenyl)propanoic acid (31105-90-5,249648-08-6)

Guidance literature:

With ammonium hydroxide; carbon dioxide; In dimethyl sulfoxide; at 37 ℃; for 12h; pH=10; Reagent/catalyst; stereoselective reaction; Enzymatic reaction;

DOI:10.1016/j.tet.2015.12.063

Reference yield:

3-(3,4-difluorophenyl)-2-propenoic acid (152152-17-5) → (L)-2-amino-3-(3,4-difluorophenyl)propanoic acid (31105-90-5,249648-08-6)

Guidance literature:

With recombinant cyanobacterium Anabaena variabilis phenylalanine ammonia lyase; ammonium carbamate; In water; at 30 ℃; for 24h; stereoselective reaction; Enzymatic reaction;

DOI:10.1039/c6cy00855k

Reference yield:

2-acetylamino-3-(3,4-difluoro-phenyl)-propionic acid (266360-51-4) → (L)-2-amino-3-(3,4-difluorophenyl)propanoic acid (31105-90-5,249648-08-6) + N-Acetyl-3,4-difluoro-D-phenylalanine (266360-57-0)

Guidance literature:

With sodium hydroxide; Aspergillus genus acylase; sodium acetate; In water; at 38 ℃; for 48h; pH=8.0;

DOI:10.1016/S0040-4039(99)02191-7

upstream raw materials:

2-acetylamino-3-(3,4-difluoro-phenyl)-propionic acid

2-Acetylamino-2-(3,4-difluorobenzyl)malonic acid diethyl ester

alpha-bromo-3,4-difluorotoluene

3-(3,4-difluorophenyl)-2-propenoic acid

Downstream raw materials:

(S)-2-((tert-butoxycarbonyl)amino)-3-(3,4-difluorophenyl)propanoic acid

(+)-2-amino-3-(3,4-difluoro)-phenyl-propan-1-ol