Methyl (2Z)-2-acetamido-3-chloroprop-2-enoate

Base Information

• Chemical Name: Methyl (2Z)-2-acetamido-3-chloroprop-2-enoate
• CAS No.: 60084-47-1
• Molecular Formula: C6H8 Cl N O3
• Molecular Weight: 177.587
• DSSTox Substance ID: DTXSID70492135
• NSC Number: 262147
• Wikidata: Q82337718

Synonyms:60084-47-1;Methyl (2Z)-2-acetamido-3-chloroprop-2-enoate;DTXSID70492135;NSC262147;NSC-262147

Chemical Property of Methyl (2Z)-2-acetamido-3-chloroprop-2-enoate

Chemical Property:

• Vapor Pressure: 0.000263mmHg at 25°C
• Boiling Point: 323.4°C at 760 mmHg
• Flash Point: 149.4°C
• Density: 1.252g/cm³
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 177.0192708
• Heavy Atom Count: 11
• Complexity: 200

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC(=CCl)C(=O)OC
• Isomeric SMILES: CC(=O)N/C(=C\Cl)/C(=O)OC

Technology Process of Methyl (2Z)-2-acetamido-3-chloroprop-2-enoate

There total 2 articles about Methyl (2Z)-2-acetamido-3-chloroprop-2-enoate 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: 14.0%

Methyl 2-acetamidoacrylate (35356-70-8) → (E)-β-Chloro-N-acetyldehydroalanine methyl ester (73972-27-7) + (Z)-β-Chloro-N-acetyldehydroalanine methyl ester (60084-47-1)

Guidance literature:

Methyl 2-acetamidoacrylate; With chlorine; In tetrachloromethane; for 0.0833333h;

With 1,4-diaza-bicyclo[2.2.2]octane; for 0.333333h;

DOI:10.1055/s-0029-1216910

Reference yield:

Methyl 2-acetamidoacrylate (35356-70-8) → (Z)-β-Chloro-N-acetyldehydroalanine methyl ester (60084-47-1)

Guidance literature:

Multistep reaction; (i) Cl₂, CCl₄, (ii) DABCO, MeCN;

DOI:10.1021/jo00885a004

Reference yield: 80.0%

N-Acetyl-L-cysteine methyl ester (7652-46-2) + (Z)-β-Chloro-N-acetyldehydroalanine methyl ester (60084-47-1) → (Z)-N-Acetyl-β-<(N-acetyl-L-alan-β-yl)thio>-α,β-didehydroalanine dimethyl ester (73972-31-3)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; In acetonitrile; for 2.75h; Ambient temperature;

DOI:10.1021/jo01304a020

upstream raw materials:

Methyl 2-acetamidoacrylate

Downstream raw materials:

(Z)-methyl 2-acetamido-3-methoxyacrylate

(Z)-N-Acetyl-β-<(N-acetyl-L-alan-β-yl)thio>-α,β-didehydroalanine dimethyl ester

(Z)-N-Acetyl-β-(benzylthio)-α,β-didehydroalanine methyl ester

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