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

Base Information

• Chemical Name: 1-(3,4-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• CAS No.: 63674-65-7
• Molecular Formula: C13H15NO3
• Molecular Weight: 233.267
• Hs Code.: 2933790090
• DSSTox Substance ID: DTXSID20389304

Synonyms:63674-65-7;1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid;1-(3,4-Dimethylphenyl)-2-oxopyrrolidine-4-carboxylic acid;1-(3,4-Dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid;MFCD01002227;ChemDiv3_014415;Oprea1_460391;Oprea1_551252;SCHEMBL20116457;1-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid;DTXSID20389304;FVLRNFDPKXYNTR-UHFFFAOYSA-N;HMS1513P05;BBL008358;STK044902;AKOS000146284;AKOS016040984;BS-4402;CCG-202945;IDI1_030213;BB 0217885;EU-0099997;FT-0676622;EN300-44229;AG-219/36431064;SR-01000531029;SR-01000531029-1;Z56822182;F0912-0825;1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylicacid

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

Chemical Property:

• Vapor Pressure: 2.76E-12mmHg at 25°C
• Boiling Point: 535.2oC at 760 mmHg
• PKA: 4.46±0.20(Predicted)
• Flash Point: 277.5oC
• PSA: 57.61000
• Density: 1.259g/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:

97% ^*data from raw suppliers

1-(3,4-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=C(C=C(C=C1)N2CC(CC2=O)C(=O)O)C

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

There total 2 articles about 1-(3,4-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: 84.0%

2-methylenesuccinic acid (97-65-4,25119-64-6) + 4-amino-o-xylene (95-64-7) → 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (63674-65-7)

Guidance literature:

In water; at 120 ℃; for 16h;

Reference yield:

→ 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (63674-65-7)

Guidance literature:

Itaconsaeure, entspr. Amin;

Reference yield: 100.0%

isonipecotic acid methyl ester (2971-79-1) + 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (63674-65-7) → methyl 1-(1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate

Guidance literature:

With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 15 ℃; for 16h;

upstream raw materials:

2-methylenesuccinic acid

4-amino-o-xylene

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