1H-Pyrrole-2-acetic acid, 4-benzoyl-, ethyl ester

Base Information

• Chemical Name: 1H-Pyrrole-2-acetic acid, 4-benzoyl-, ethyl ester
• CAS No.: 141054-42-4
• Molecular Formula: C15H15NO3
• Molecular Weight: 257.289
• DSSTox Substance ID: DTXSID00569283
• Nikkaji Number: J465.545A
• Wikidata: Q82456401
• Mol file: 141054-42-4.mol

Synonyms:141054-42-4;1H-Pyrrole-2-acetic acid, 4-benzoyl-, ethyl ester;ethyl 2-(4-benzoyl-1H-pyrrol-2-yl)acetate;4-Benzoyl-1H-pyrrole-2-acetic acid ethyl ester;Oprea1_188162;DTXSID00569283;Ethyl (4-benzoyl-1H-pyrrol-2-yl)acetate

Chemical Property of 1H-Pyrrole-2-acetic acid, 4-benzoyl-, ethyl ester

Chemical Property:

• Melting Point: >90°C (dec.)
• Boiling Point: 426.3±35.0 °C(Predicted)
• Density: 1.195±0.06 g/cm3(Predicted)
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 257.10519334
• Heavy Atom Count: 19
• Complexity: 323

Purity/Quality:

95%+ or 98%+ ^*data from raw suppliers

4-Benzoyl-1H-pyrrole-2-aceticAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC1=CC(=CN1)C(=O)C2=CC=CC=C2
• Uses: 4-Benzoyl-1H-pyrrole-2-acetic Acid Ethyl Ester is an intermediate in the synthesis of rac Ketorolac 6-Benzoyl Isomer (K235620). rac Ketorolac 6-Benzoyl Isomer (Ketorolac EP Impurity C) is an isomeric impurity of Ketorolac (K235620).

Technology Process of 1H-Pyrrole-2-acetic acid, 4-benzoyl-, ethyl ester

There total 1 articles about 1H-Pyrrole-2-acetic acid, 4-benzoyl-, 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:

(1H-pyrrol-2-yl)acetic acid ethyl ester (4778-25-0) + benzoyl chloride (98-88-4) → ethyl 5-benzoylpyrrol-2-ylacetate (141054-41-3) + ethyl 3-benzoylpyrrol-2-ylacetate (141054-43-5) + (4-Benzoyl-1H-pyrrol-2-yl)-acetic acid ethyl ester (141054-42-4) + ethyl 3,5-dibenzoylpyrrol-2-ylacetate (141054-44-6)

Guidance literature:

With aluminium trichloride; nitromethane; Yield given. Multistep reaction. Yields of byproduct given; 1.) 1,2-dichloroethane, 10 min, 2.) 1,2-dichloroethane, RT, 12 h;

DOI:10.1080/00397919208019277

Reference yield: 77.0%

(4-Benzoyl-1H-pyrrol-2-yl)-acetic acid ethyl ester (141054-42-4) → (4-Benzoyl-1H-pyrrol-2-yl)-acetic acid (141054-46-8)

Guidance literature:

With sodium hydroxide; In methanol; for 12h; Ambient temperature;

DOI:10.1080/00397919208019277

upstream raw materials:

(1H-pyrrol-2-yl)acetic acid ethyl ester

benzoyl chloride

Downstream raw materials:

(4-Benzoyl-1H-pyrrol-2-yl)-acetic acid

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