2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic Acid

Base Information

• Chemical Name: 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic Acid
• CAS No.: 3321-96-8
• Molecular Formula: C9H6 F5 N O2
• Molecular Weight: 255.14
• Hs Code.: 2922499990
• European Community (EC) Number: 813-754-8
• NSC Number: 92325
• Mol file: 3321-96-8.mol

Synonyms:3321-96-8;2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic Acid;2-AMINO-3-PENTAFLUOROPHENYL-PROPIONIC ACID;2-Amino-3-(pentafluorophenyl)propionic acid;2-AMINO-3-(PERFLUOROPHENYL)PROPANOIC ACID;MFCD00054668;3-(PENTAFLUOROPHENYL)-DL-ALANINE;2,3,4,5,6-Pentafluoro-DL-phenylalanine;DL-Pentafluorophenylalanine;SCHEMBL43843;NSC92325;2-Amino-5-ethoxybenzenesulphonicacid;NSC-92325;AKOS007930789;AB02260;D-2,3,4,5,6-Penta fluorophenylalanine;CS-0313575;FT-0611027;FT-0651951;FT-0657621;A50351;2-AMINO-3-(PERFLUOROPHENYL)PROPANOICACID;2,3,4,5,6-PENTAFLUORO-D,L-PHENYLALANINE;2,3,4,5,6-Pentafluoro-D,L-phenylalanine (H-DL-Phe(F5)-OH)

Chemical Property of 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic Acid

Chemical Property:

• Melting Point: 254-258°C
• Boiling Point: 286.3°Cat760mmHg
• PKA: 2.12±0.40(Predicted)
• Flash Point: 126.9°C
• PSA: 63.32000
• Density: 1.609g/cm³
• LogP: 2.03680
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 255.03186924
• Heavy Atom Count: 17
• Complexity: 277

Purity/Quality:

98%min ^*data from raw suppliers

2,3,4,5,6-Pentafluoro-DL-phenylalanine 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C1=C(C(=C(C(=C1F)F)F)F)F)C(C(=O)O)N

Technology Process of 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic Acid

There total 5 articles about 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic Acid 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:

2,3,4,5,6-pentafluorotoluene (771-56-2) → (R,S)-pentafluoropenylalanine (3321-96-8,34702-59-5)

Guidance literature:

Multi-step reaction with 3 steps

1: Br₂ / CCl₄

2: (i) NaOEt, EtOH, (ii) /BRN= 647808/, DMF

3: aq. HCl

With hydrogenchloride; bromine; In tetrachloromethane;

DOI:10.1021/jo01255a011

Reference yield:

2-acetylamino-2-pentafluorophenylmethyl-malonic acid diethyl ester (18944-76-8) → (R,S)-pentafluoropenylalanine (3321-96-8,34702-59-5)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/jo01255a011

Reference yield:

(bromomethyl)pentafluorobenzene (1765-40-8) → (R,S)-pentafluoropenylalanine (3321-96-8,34702-59-5)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) NaOEt, EtOH, (ii) /BRN= 647808/, DMF

2: aq. HCl

With hydrogenchloride;

DOI:10.1021/jo01255a011

upstream raw materials:

2-acetylamino-2-pentafluorophenylmethyl-malonic acid diethyl ester

(bromomethyl)pentafluorobenzene

2-acetylaminomalonic acid diethyl ester

2,3,4,5,6-pentafluorotoluene

Downstream raw materials:

2',3',4',5',6'-Pentafluoro-L-phenylalanine

(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid

(R,S)-N-phenylacetyl-pentafluorophenylalanine

Refernces