Benzoic acid, 3-(2-(4-(phenylmethyl)-1-piperazinyl)ethyl)-, methyl ester

Base Information

• Chemical Name: Benzoic acid, 3-(2-(4-(phenylmethyl)-1-piperazinyl)ethyl)-, methyl ester
• CAS No.: 131028-34-7
• Molecular Formula: C₂₁H₂₆N₂O₂
• Molecular Weight: 338.45
• DSSTox Substance ID: DTXSID10156845
• Wikidata: Q83024959
• Mol file: 131028-34-7.mol

Synonyms:131028-34-7;BRN 4236842;Benzoic acid, 3-(2-(4-(phenylmethyl)-1-piperazinyl)ethyl)-, methyl ester;methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate;Methyl 3-(2-(4-benzyl-1-piperazinyl)ethyl)benzoate;Methyl 3-(2-(4-(phenylmethyl)-1-piperazinyl)ethyl)benzoate;methyl 3-[2-(4-benzyl-1-piperazinyl)ethyl]benzoate;DTXSID10156845;AKOS005066133;AE-641/30118022

Chemical Property of Benzoic acid, 3-(2-(4-(phenylmethyl)-1-piperazinyl)ethyl)-, methyl ester

Chemical Property:

• Vapor Pressure: 7.4E-09mmHg at 25°C
• Boiling Point: 465.9°Cat760mmHg
• PKA: 7.24±0.10(Predicted)
• Flash Point: 235.6°C
• PSA: 32.78000
• Density: 1.116g/cm³
• LogP: 2.70930
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 338.199428076
• Heavy Atom Count: 25
• Complexity: 401

Purity/Quality:

METHYL 3-(2-(4-(PHENYLMETHYL)-1-PIPERAZINYL)ETHYL)BENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC(=C1)CCN2CCN(CC2)CC3=CC=CC=C3

Technology Process of Benzoic acid, 3-(2-(4-(phenylmethyl)-1-piperazinyl)ethyl)-, methyl ester

There total 1 articles about Benzoic acid, 3-(2-(4-(phenylmethyl)-1-piperazinyl)ethyl)-, methyl 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:

methanol (67-56-1) + 1-benzyl-4-(2-(3-trifluoromethylphenyl)ethyl)piperazine dihydrochloride (131028-31-4) → methyl 3-(2-(4-benzyl-1-piperazinyl)ethyl)benzoate (131028-34-7)

Guidance literature:

With sulfuric acid; Multistep reaction; 1.) 100 deg C, 3 h, 2.) reflux, 3 h;

upstream raw materials:

methanol

1-benzyl-4-(2-(3-trifluoromethylphenyl)ethyl)piperazine dihydrochloride

Refernces