CID 6993633

Base Information

• Chemical Name: CID 6993633
• CAS No.: 52794-99-7
• Molecular Formula: C₉H₉Cl₂NO₂
• Molecular Weight: 234.082
• Hs Code.: 2922499990
• Mol file: 52794-99-7.mol

Synonyms:

Chemical Property of CID 6993633

Chemical Property:

• Vapor Pressure: 3.78E-06mmHg at 25°C
• Boiling Point: 370.6°Cat760mmHg
• PKA: 2.14±0.20(Predicted)
• Flash Point: 177.9°C
• PSA: 63.32000
• Density: 1.45g/cm³
• LogP: 2.64810
• Storage Temp.: Store at RT.
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 233.0010339
• Heavy Atom Count: 14
• Complexity: 208

Purity/Quality:

99% ^*data from raw suppliers

L-3,4-Dichlorophenylalanine ^*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-])[NH3+])Cl)Cl
• Isomeric SMILES: C1=CC(=C(C=C1C[C@@H](C(=O)[O-])[NH3+])Cl)Cl

Technology Process of CID 6993633

There total 12 articles about CID 6993633 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: 50.0%

2-amino-3-(3,4-dichlorophenyl)propionic acid (5472-67-3,52794-99-7) → (S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid (52794-99-7)

Guidance literature:

With sodium hydroxide; oxygen; at 30 ℃; for 22h; pH=7.3; optical yield given as %ee; enantioselective reaction; aq. buffer; Enzymatic reaction;

DOI:10.1016/j.bmcl.2008.12.100

Reference yield: 45.0%

2-amino-3-(3,4-dichlorophenyl)propionic acid (5472-67-3,52794-99-7) → (R)-2-amino-3-(3,4-dichlorophenyl)propanoic acid (52794-98-6,52794-99-7)

Guidance literature:

With sodium hydroxide; oxygen; 2-amino-2-hydroxymethyl-1,3-propanediol; In water; at 30 ℃; for 22h; pH=7.3; enantioselective reaction; Resolution of racemate; Enzymatic reaction;

DOI:10.1016/j.tetlet.2008.08.111

Reference yield:

3,4-Dichlorocinnamic acid (7312-27-8) → (S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid (52794-99-7)

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

upstream raw materials:

(3,4-dichloro-benzyl)-malonic acid

acetylamino-(3,4-dichloro-benzyl)-malonic acid diethyl ester

N-benzoyl-(3',4'-dichloro)phenylalanine

methyl (N-benzoyl)-3',4'-dichlorophenylalaninate

Refernces

• 1、 Zhang, Zizhang. "Use of whole cell culture of Aeromonas sp. as enantioselective scavenger: A facile preparation of l-amino acid derivatives in high enantiomeric excess". experimental part. p. 1129 - 1131. Retrieved 2009/09/04.
• 2、 Sikdar, Atul P.,Chetri, Ajoy B.,Das, Pranab J.. "Solid phase reduction of oxazolones using BER-Ni2B-A simple synthesis of N-benzoylphenylalanines". . p. 2878 - 2881. Retrieved 2007/10/03.