Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

Base Information

• Chemical Name: Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
• CAS No.: 120934-96-5
• Molecular Formula: C22H21 N O3
• Molecular Weight: 347.414
• UNII: UU89L306PO
• DSSTox Substance ID: DTXSID40153064
• Nikkaji Number: J445.198H
• Wikidata: Q27077725
• Pharos Ligand ID: KHRVZHL6LC5X
• Metabolomics Workbench ID: 52741
• ChEMBL ID: CHEMBL93655
• Mol file: 120934-96-5.mol

Synonyms:FPL 64176;FPL-64176;FPL64176;methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate

Chemical Property of Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

Chemical Property:

• Vapor Pressure: 4.72E-12mmHg at 25°C
• Boiling Point: 547.8°Cat760mmHg
• Flash Point: 285.1°C
• PSA: 59.16000
• Density: 1.174g/cm³
• LogP: 4.23990
• Storage Temp.: 2-8°C
• Solubility.: DMSO: 10 mg/mL Solutions should be freshly prepared.
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 347.15214353
• Heavy Atom Count: 26
• Complexity: 500

Purity/Quality:

98%,99%, ^*data from raw suppliers

FPL 64176 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3
• Uses: FPL-64176 is a nondihydropyridine Ca2+ channel activator.

Technology Process of Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

There total 19 articles about Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-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: 86.0%

methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1-(4-nitrophenethyl)pyrrole-3-carboxylate (166319-19-3) → methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate (120934-96-5)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In N,N-dimethyl-formamide; at 100 ℃; for 3h;

DOI:10.1021/jo00120a050

Reference yield: 60.0%

tetrabenzyltin (10113-29-8) + methyl 4-(2-iodobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (111596-03-3) → methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate (120934-96-5)

Guidance literature:

dichloro bis(acetonitrile) palladium(II); In N,N,N,N,N,N-hexamethylphosphoric triamide; at 110 ℃;

DOI:10.1016/S0040-4020(01)91225-6

Reference yield:

trimethyl(phenylmethyl) ammonium hydroxide (Triton B) + methyl 2,5-dimethyl-4-<2-(phenylmethyl)benzoyl>-1-<<2-(trimethylsilyl)ethoxy>methyl>-1H-pyrrole-3-carboxylate (120935-96-8) → methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate (120934-96-5)

Guidance literature:

With trifluoroborane diethyl ether; In methanol; acetonitrile;

upstream raw materials:

methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate

2-Chloromethylbenzoyl chloride

benzene

tetrabenzyltin