1-(2,4-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Base Information

• Chemical Name: 1-(2,4-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• CAS No.: 133748-22-8
• Molecular Formula: C₁₃H₁₅NO₃
• Molecular Weight: 233.267
• Hs Code.: 2933790090
• DSSTox Substance ID: DTXSID50389837
• Mol file: 133748-22-8.mol

Synonyms:133748-22-8;1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;1-(2,4-Dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;Oprea1_150742;Oprea1_662899;SCHEMBL6269064;1-(2,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid;DTXSID50389837;QFVVRJNKLKAZNY-UHFFFAOYSA-N;BBL007889;MFCD00737306;STK500606;AKOS000126261;AKOS016041015;BS-4404;BB 0217904;FT-0643206;SR-01000317591;SR-01000317591-1;1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylicacid

Chemical Property of 1-(2,4-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 2.76E-12mmHg at 25°C
• Boiling Point: 535.2°Cat760mmHg
• PKA: 4.45±0.20(Predicted)
• Flash Point: 277.5°C
• PSA: 57.61000
• Density: g/cm³
• LogP: 1.80590
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 233.10519334
• Heavy Atom Count: 17
• Complexity: 329

Purity/Quality:

99.0%min ^*data from raw suppliers

1-(2,4-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)N2CC(CC2=O)C(=O)O)C

Technology Process of 1-(2,4-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

There total 1 articles about 1-(2,4-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid 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:

→ 1-(2,4-Dimethylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid (133748-22-8)

Guidance literature:

Reference yield: 62.0%

1-(2,4-Dimethylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid (133748-22-8) + 1,2-diamino-benzene (95-54-5) → 4-(1H-benzoimidazol-2-yl)-1-(2,4-dimethyl-phenyl)-pyrrolidin-2-one (500017-00-5)

Guidance literature:

at 170 - 230 ℃; for 2.5h;

DOI:10.1002/hc.20171

Reference yield:

1-(2,4-Dimethylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid (133748-22-8) → 1-(2,4-dimethyl-phenyl)-4-(1-methyl-1H-benzoimidazol-2-yl)-pyrrolidin-2-one

Guidance literature:

Multi-step reaction with 2 steps

1: 62 percent / 2.5 h / 170 - 230 °C

2: 83 percent / KOH; potassium carbonate / 20 °C

With potassium hydroxide; potassium carbonate;

DOI:10.1002/hc.20171

Downstream raw materials:

4-(1H-benzoimidazol-2-yl)-1-(2,4-dimethyl-phenyl)-pyrrolidin-2-one

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