Diethyl acetamido[(2-methylphenyl)methyl]propanedioate

Base Information

• Chemical Name: Diethyl acetamido[(2-methylphenyl)methyl]propanedioate
• CAS No.: 5440-53-9
• Molecular Formula: C17H23 N O5
• Molecular Weight: 321.373
• Hs Code.: 2924299090
• NSC Number: 20179
• DSSTox Substance ID: DTXSID40281119
• Nikkaji Number: J1.971.570A
• Wikidata: Q82014889
• Mol file: 5440-53-9.mol

Synonyms:5440-53-9;NSC20179;Diethyl acetamido[(2-methylphenyl)methyl]propanedioate;DTXSID40281119;NSC-20179;AKOS024326166;diethyl 2-(acetylamino)-2-(2-methylbenzyl)malonate

Chemical Property of Diethyl acetamido[(2-methylphenyl)methyl]propanedioate

Chemical Property:

• Vapor Pressure: 7.08E-09mmHg at 25°C
• Boiling Point: 466.4°Cat760mmHg
• Flash Point: 235.9°C
• PSA: 81.70000
• Density: 1.133g/cm³
• LogP: 1.92950
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 321.15762283
• Heavy Atom Count: 23
• Complexity: 417

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=CC=CC=C1C)(C(=O)OCC)NC(=O)C

Technology Process of Diethyl acetamido[(2-methylphenyl)methyl]propanedioate

There total 4 articles about Diethyl acetamido[(2-methylphenyl)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: 91.0%

2-acetylaminomalonic acid diethyl ester (1068-90-2) + methyl (2-methylphenyl)methyl carbonate → 2-acetylamino-2-(2-methylbenzyl)malonic acid diethyl ester (5440-53-9)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; 1,5-cis,cis-cyclooctadiene; [PdCp(η3-C3H5)]; In tetrahydrofuran; at 80 ℃;

DOI:10.1021/ol048540e

Reference yield: 42.0%

2-acetylaminomalonic acid diethyl ester (1068-90-2) → 2-acetylamino-2-(2-methylbenzyl)malonic acid diethyl ester (5440-53-9)

Guidance literature:

2-acetylaminomalonic acid diethyl ester; With sodium ethanolate; In ethanol; for 0.5h; Heating;

2-methylbenzyl halide; In ethanol; Heating;

DOI:10.1016/j.ejmech.2005.01.002

Reference yield:

2-methylbenzyl bromide (89-92-9) + 2-acetylaminomalonic acid diethyl ester (1068-90-2) → 2-acetylamino-2-(2-methylbenzyl)malonic acid diethyl ester (5440-53-9)

Guidance literature:

With sodium hydride; toluene;

DOI:10.1021/ja01572a065

upstream raw materials:

2-methylbenzyl bromide

2-acetylaminomalonic acid diethyl ester

diethyl aminomalonate hydrochloride

Downstream raw materials:

2-Acetylamino-3-o-tolyl-propionic acid ethyl ester

2-Acetylamino-2-(2-methyl-benzyl)-malonic acid monoethyl ester

2-amino-3-(2-methylphenyl)propanoic acid

(+/-)-2-Acetamino-3-o-tolyl-propionsaeure