Propanoic acid, 3-((2,4-dimethylphenyl)amino)-3-oxo-, ethyl ester

Base Information

• Chemical Name: Propanoic acid, 3-((2,4-dimethylphenyl)amino)-3-oxo-, ethyl ester
• CAS No.: 58271-36-6
• Molecular Formula: C13H17NO3
• Molecular Weight: 235.283
• DSSTox Substance ID: DTXSID50207002
• Wikidata: Q83080898
• Mol file: 58271-36-6.mol

Synonyms:58271-36-6;Propanoic acid, 3-((2,4-dimethylphenyl)amino)-3-oxo-, ethyl ester;ethyl 3-(2,4-dimethylanilino)-3-oxopropanoate;N-(2,4-Dimethyl-phenyl)-malonamic acid ethyl ester;ethyl 3-[(2,4-dimethylphenyl)amino]-3-oxopropanoate;Ethyl 3-((2,4-dimethylphenyl)amino)-3-oxopropanoate;DTXSID50207002;STK231220;AKOS000100240;BB 0217340;N-(2,4-Dimethyl-phenyl)-malonamic acid ethyl ester

Chemical Property of Propanoic acid, 3-((2,4-dimethylphenyl)amino)-3-oxo-, ethyl ester

Chemical Property:

• Vapor Pressure: 4.62E-06mmHg at 25°C
• Boiling Point: 382.8°C at 760 mmHg
• Flash Point: 185.3°C
• PSA: 58.89000
• Density: 1.13g/cm³
• LogP: 2.84460
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 235.12084340
• Heavy Atom Count: 17
• Complexity: 278

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)NC1=C(C=C(C=C1)C)C

Technology Process of Propanoic acid, 3-((2,4-dimethylphenyl)amino)-3-oxo-, ethyl ester

There total 1 articles about Propanoic acid, 3-((2,4-dimethylphenyl)amino)-3-oxo-, ethyl ester 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:

2,4-Xylidine (95-68-1) + diethyl malonate (105-53-3) → N-(2,4-Dimethyl-phenyl)-malonamic acid ethyl ester (58271-36-6)

Guidance literature:

at 190 ℃;

DOI:10.1021/jm00225a014

Reference yield: 73.0%

N-(2,4-Dimethyl-phenyl)-malonamic acid ethyl ester (58271-36-6) + benzaldehyde (100-52-7) → ethyl 2,6-dioxo-4-phenyl-1-(2,4-dimethylphenyl)-5-(2,4-dimethylphenyl)carbamoylpiperidine-3-carboxylate (1454302-53-4)

Guidance literature:

With piperidine; In ethanol; for 11h; Reflux;

DOI:10.1134/S107036321307030X

Reference yield: 68.0%

3-(4-nitrobenzylidene)pentane-2,4-dione (29197-16-8) + N-(2,4-Dimethyl-phenyl)-malonamic acid ethyl ester (58271-36-6) → ethyl 5-acetyl-6-hydroxy-1-(2,4-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-oxopiperidine-3-carboxylate (1430745-33-7)

Guidance literature:

With triethylamine; In ethanol; at 20 ℃; for 96h;

DOI:10.1007/s10593-013-1212-6

upstream raw materials:

2,4-Xylidine

diethyl malonate

Downstream raw materials:

ethyl 5-acetyl-6-hydroxy-1-(2,4-dimethylphenyl)-6-methyl-2-oxo-4-phenylpiperidine-3-carboxylate

ethyl 5-acetyl-6-hydroxy-1-(2,4-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-oxopiperidine-3-carboxylate

ethyl 2,6-dioxo-4-phenyl-1-(2,4-dimethylphenyl)-5-(2,4-dimethylphenyl)carbamoylpiperidine-3-carboxylate

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