1-(3-Methylphenyl)-5-oxopyrrolidine-3-carboxylate

Base Information

• Chemical Name: 1-(3-Methylphenyl)-5-oxopyrrolidine-3-carboxylate
• CAS No.: 56617-45-9
• Molecular Formula: C12H13 N O3
• Molecular Weight: 219.24
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00972056
• Mol file: 56617-45-9.mol

Synonyms:DTXSID00972056;1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

Chemical Property of 1-(3-Methylphenyl)-5-oxopyrrolidine-3-carboxylate

Chemical Property:

• Vapor Pressure: 1.37E-11mmHg at 25°C
• Boiling Point: 518.8°Cat760mmHg
• Flash Point: 267.6°C
• PSA: 57.61000
• Density: 1.297g/cm³
• LogP: 1.49750
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 218.08171824
• Heavy Atom Count: 16
• Complexity: 297

Purity/Quality:

97% ^*data from raw suppliers

1-(3-Methylphenyl)-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(=CC=C1)N2CC(CC2=O)C(=O)[O-]
• Isomeric SMILES: CC1=CC(=CC=C1)N2C[C@H](CC2=O)C(=O)[O-]

Technology Process of 1-(3-Methylphenyl)-5-oxopyrrolidine-3-carboxylate

There total 2 articles about 1-(3-Methylphenyl)-5-oxopyrrolidine-3-carboxylate 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-methylenesuccinic acid (97-65-4,25119-64-6) + 1-amino-3-methylbenzene (108-44-1) → 5-oxo-1-m-tolyl-pyrrolidine-3-carboxylic acid (56617-45-9)

Guidance literature:

DOI:10.1021/ja01159a520

Reference yield:

→ 5-oxo-1-m-tolyl-pyrrolidine-3-carboxylic acid (56617-45-9)

Guidance literature:

Itaconsaeure, entspr. Amin;

Reference yield: 72.0%

5-oxo-1-m-tolyl-pyrrolidine-3-carboxylic acid (56617-45-9) + 1,2-diamino-benzene (95-54-5) → 4-(1H-benzimidazol-2-yl)-1-(3-methylphenyl)pyrrolidin-2-one (573931-42-7)

Guidance literature:

With hydrogenchloride; In water; for 24h; Reflux;

DOI:10.1007/s11164-013-1067-6

upstream raw materials:

2-methylenesuccinic acid

1-amino-3-methylbenzene

Downstream raw materials:

N’-(1-methylethylidene)-2-{2-[1-(3-methylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acetohydrazide

2-{2-[1-(3-methylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}-N’-(1-methylpropylidene)acetohydrazide

4-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1-(3-methylphenyl)-2-pyrrolidinone

N-(2,5-dimethyl-1H-pyrrol-1-yl)-2-{2-[1-(3-methylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acetamide

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