Methyl 4-(2-oxopyrrolidin-1-yl)benzoate

Base Information

• Chemical Name: Methyl 4-(2-oxopyrrolidin-1-yl)benzoate
• CAS No.: 221381-89-1
• Molecular Formula: C12H13NO3
• Molecular Weight: 219.24
• Hs Code.: 2933790090
• DSSTox Substance ID: DTXSID40353906
• Nikkaji Number: J1.590.600F
• Wikidata: Q82131756
• Mol file: 221381-89-1.mol

Synonyms:methyl 4-(2-oxopyrrolidin-1-yl)benzoate;221381-89-1;SCHEMBL70006;CBDivE_015964;4-(2-Oxo-pyrrolidin-1-yl)-benzoic acid methyl ester;DTXSID40353906;DKZFCNDOGOKHQH-UHFFFAOYSA-N;HMS1578H21;MFCD00584781;STL265619;AKOS000668691;methyl 4-(2-pyrrolidon-1-yl)benzoate;methyl4-(2-oxopyrrolidin-1-yl)benzoate;LS-04210;1-(4-methoxycarbonylphenyl)pyrrolidin-2-one;CS-0206130;AB00077365-01;Z23300496

Chemical Property of Methyl 4-(2-oxopyrrolidin-1-yl)benzoate

Chemical Property:

• Melting Point: 118-120 °C(Solv: chloroform (67-66-3); ethyl ether (60-29-7))
• Boiling Point: 447.6±28.0 °C(Predicted)
• PKA: -2.06±0.20(Predicted)
• PSA: 46.61000
• Density: 1.229±0.06 g/cm3(Predicted)
• LogP: 1.66500
• Storage Temp.: 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 219.08954328
• Heavy Atom Count: 16
• Complexity: 282

Purity/Quality:

98%min ^*data from raw suppliers

Methyl4-(2-Oxopyrrolidin-1-yl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)N2CCCC2=O

Technology Process of Methyl 4-(2-oxopyrrolidin-1-yl)benzoate

There total 9 articles about Methyl 4-(2-oxopyrrolidin-1-yl)benzoate 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: 98.0%

2-pyrrolidinon (616-45-5) + 4-methoxycarbonylphenyl bromide (619-42-1) → 1-(4-methoxycarbonylphenyl)pyrrolidin-2-one (221381-89-1)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; at 90 ℃; for 2h; Inert atmosphere;

DOI:10.1080/14756366.2021.1941920

Reference yield: 96.7%

2-pyrrolidinon (616-45-5) + Methyl 4-chlorobenzoate (1126-46-1) → 1-(4-methoxycarbonylphenyl)pyrrolidin-2-one (221381-89-1)

Guidance literature:

With potassium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; palladium on activated charcoal; In xylene; tert-butyl alcohol; at 130 ℃; for 18h; Product distribution / selectivity; Heating / reflux;

Reference yield: 94.0%

methanol (67-56-1) + 4-(2-oxopyrrolidin-1-yl)benzoic acid (36151-44-7) → 1-(4-methoxycarbonylphenyl)pyrrolidin-2-one (221381-89-1)

Guidance literature:

With sulfuric acid; for 18h; Heating;

DOI:10.1021/jm980707k

upstream raw materials:

methanol

4-(2-oxopyrrolidin-1-yl)benzoic acid

2-pyrrolidinon

Methyl 4-chlorobenzoate

Downstream raw materials:

1-(4-methoxycarbonyl-2-nitrophenyl)pyrrolidin-2-one

4-(2-oxopyrrolidin-1-yl)benzoic acid

1-(4-methoxycarbonyl-2-aminophenyl)pyrrolidin-2-one

1-<4-methoxycarbonyl-2-(3-pentylamino)phenyl>pyrrolidin-2-one