Diethyl 2-acetamido-2-[(5-chloro-1-benzothiophen-3-yl)methyl]propanedioate

Base Information

• Chemical Name: Diethyl 2-acetamido-2-[(5-chloro-1-benzothiophen-3-yl)methyl]propanedioate
• CAS No.: 23906-21-0
• Molecular Formula: C₁₈H₂₀ClNO₅S
• Molecular Weight: 397.88
• NSC Number: 274961
• DSSTox Substance ID: DTXSID70313699
• Wikidata: Q82064890
• Mol file: 23906-21-0.mol

Synonyms:NSC 274961;23906-21-0;NSC274961;SCHEMBL21411545;DTXSID70313699;diethyl 2-acetamido-2-[(5-chloro-1-benzothiophen-3-yl)methyl]propanedioate;NSC-274961

Chemical Property of Diethyl 2-acetamido-2-[(5-chloro-1-benzothiophen-3-yl)methyl]propanedioate

Chemical Property:

• Vapor Pressure: 1.94E-12mmHg at 25°C
• Boiling Point: 556.9°C at 760 mmHg
• Flash Point: 290.6°C
• Density: 1.313g/cm³
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 397.0750716
• Heavy Atom Count: 26
• Complexity: 526

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(CC1=CSC2=C1C=C(C=C2)Cl)(C(=O)OCC)NC(=O)C

Technology Process of Diethyl 2-acetamido-2-[(5-chloro-1-benzothiophen-3-yl)methyl]propanedioate

There total 2 articles about Diethyl 2-acetamido-2-[(5-chloro-1-benzothiophen-3-yl)methyl]propanedioate 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:

3-(bromomethyl)-5-chloro-1-benzothiophene (1198-51-2) + 2-acetylaminomalonic acid diethyl ester (1068-90-2) → diethyl 2-acetamido-2-((5-chlorobenzo[b]thiophen-3-yl)methyl)malonate (23906-21-0)

Guidance literature:

2-acetylaminomalonic acid diethyl ester; With potassium tert-butylate; In N,N-dimethyl-d₆-formamide; at 0 - 20 ℃; for 1h;

3-(bromomethyl)-5-chloro-1-benzothiophene; In N,N-dimethyl-formamide;

Reference yield:

→ diethyl 2-acetamido-2-((5-chlorobenzo[b]thiophen-3-yl)methyl)malonate (23906-21-0)

Guidance literature:

5-Chlor-3-chlormethyl-benzo thiophen, Δ mit Acetamino-malonsaeure-diethylester/EtONa/A.;

DOI:10.1039/j39690001855

upstream raw materials:

3-(bromomethyl)-5-chloro-1-benzothiophene

2-acetylaminomalonic acid diethyl ester

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