3-(4-Chlorophenyl)-1-ethoxy-1-oxopropan-2-aminium

Base Information

• Chemical Name: 3-(4-Chlorophenyl)-1-ethoxy-1-oxopropan-2-aminium
• CAS No.: 52031-05-7
• Molecular Formula: C11H14 Cl N O2 . Cl H
• Molecular Weight: 264.152
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID10966385
• Mol file: 52031-05-7.mol

Synonyms:DTXSID10966385;3-(4-Chlorophenyl)-1-ethoxy-1-oxopropan-2-aminium

Chemical Property of 3-(4-Chlorophenyl)-1-ethoxy-1-oxopropan-2-aminium

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 0.000538mmHg at 25°C
• Melting Point: 168-170 °C(lit.)
• Boiling Point: 312.2°Cat760mmHg
• Flash Point: 142.6°C
• PSA: 52.32000
• Density: g/cm³
• LogP: 3.27520
• Sensitive.: Hygroscopic
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 228.0791314
• Heavy Atom Count: 15
• Complexity: 203

Purity/Quality:

99% ^*data from raw suppliers

4-Chlorophenylalanine ethyl ester hydrochloride ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)C(CC1=CC=C(C=C1)Cl)[NH3+]
• Isomeric SMILES: CCOC(=O)[C@@H](CC1=CC=C(C=C1)Cl)[NH3+]

Technology Process of 3-(4-Chlorophenyl)-1-ethoxy-1-oxopropan-2-aminium

There total 7 articles about 3-(4-Chlorophenyl)-1-ethoxy-1-oxopropan-2-aminium 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: 93.0%

ethanol (64-17-5) + 2-amino-3-(4-chlorophenyl)propionic acid hydrochloride (23633-07-0,123053-23-6,51274-82-9) → 2-amino-3-(4-chlorophenyl)propionic acid ethyl ester hydrochloride (52031-05-7,51366-22-4)

Guidance literature:

With hydrogenchloride; at 0 ℃;

DOI:10.1016/j.ejmech.2005.01.002

Reference yield:

2-acetylamino-2-(4-chlorobenzyl)malonic acid diethyl ester (6941-36-2) → 2-amino-3-(4-chlorophenyl)propionic acid ethyl ester hydrochloride (52031-05-7,51366-22-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 56 percent / HCl / H₂O; dioxane / Heating

2: 93 percent / HCl / 0 °C

With hydrogenchloride; In 1,4-dioxane; water;

DOI:10.1016/j.ejmech.2005.01.002

Reference yield:

ethyl N-diphenylmethylene glycine (69555-14-2) + 1-Chloro-4-(chloromethyl)benzene (104-83-6) → 2-amino-3-(4-chlorophenyl)propionic acid ethyl ester hydrochloride (52031-05-7,51366-22-4)

Guidance literature:

With hydrogenchloride; potassium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; Multistep reaction; 1.) CH₂Cl₂, 20 deg C_. Var_.: 50 percent aq. NaOH instead of KOH;

DOI:10.1016/S0040-4039(00)88718-3

upstream raw materials:

ethanol

DL-Phe(4Cl)

ethyl N-diphenylmethylene glycine

1-Chloro-4-(chloromethyl)benzene

Downstream raw materials:

p-chlorophenylalanine

D-4-chlorophenylalanine ethyl ester

DL-Phe(4Cl)

D,L-4-chlorophenylalanine ethyl ester hydrochloride