Methyl 4-piperazin-1-ylmethylbenzoate

Base Information

• Chemical Name: Methyl 4-piperazin-1-ylmethylbenzoate
• CAS No.: 86620-81-7
• Molecular Formula: C13H18 N2 O2
• Molecular Weight: 234.298
• Hs Code.: 2933599090
• European Community (EC) Number: 888-933-7
• DSSTox Substance ID: DTXSID50427001
• Wikidata: Q82239777
• Mol file: 86620-81-7.mol

Synonyms:methyl 4-piperazin-1-ylmethylbenzoate;86620-81-7;methyl 4-(piperazin-1-ylmethyl)benzoate;4-Piperazin-1-ylmethyl-benzoic acid methyl ester;methyl 4-[(piperazin-1-yl)methyl]benzoate;4-(1-piperazinyl methyl)benzoic acid methyl ester;Methyl4-piperazin-1-ylmethylbenzoate;methyl 4-((piperazin-1-yl)methyl) benzoate;SCHEMBL3569140;DTXSID50427001;XJIVYTXCTMWGLR-UHFFFAOYSA-N;AMY21511;BBL040115;MFCD05861650;STK349881;AKOS000311508;methyl 4-piperazine-1-ylmethylbenzoate;DS-0205;AC-14204;Methyl 4-(piperazin-1-ylmethyl)-benzoate;METHYL 4-(PIPERAZINOMETHYL)BENZOATE;CS-0240763;FT-0604280;EN300-229958;4-(1-piperazinyl methyl) benzoic acid methyl ester

Chemical Property of Methyl 4-piperazin-1-ylmethylbenzoate

Chemical Property:

• Vapor Pressure: 3.08E-05mmHg at 25°C
• Boiling Point: 355.6 ºCat 760 mmHg
• Flash Point: 168.9 ºC
• PSA: 41.57000
• Density: 1.117 g/cm³
• LogP: 1.14510
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 234.136827821
• Heavy Atom Count: 17
• Complexity: 244

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-Piperazin-1-ylmethylbenzoate ^*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)CN2CCNCC2

Technology Process of Methyl 4-piperazin-1-ylmethylbenzoate

There total 8 articles about Methyl 4-piperazin-1-ylmethylbenzoate 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: 100.0%

tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate (844891-11-8) → methyl 4-(piperazin-1-ylmethyl)benzoate (86620-81-7)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃;

Reference yield: 75.2%

piperazine (110-85-0) + Methyl 4-(bromomethyl)benzoate (2417-72-3) → methyl 4-(piperazin-1-ylmethyl)benzoate (86620-81-7)

Guidance literature:

In dichloromethane; at 0 - 20 ℃;

DOI:10.1177/1747519820911278

Reference yield: 51.0%

piperazine (110-85-0) + p-methyloxycarbonylbenzyl chloride (34040-64-7) → methyl 4-(piperazin-1-ylmethyl)benzoate (86620-81-7)

Guidance literature:

In tetrahydrofuran; for 4h; Reflux; Inert atmosphere;

DOI:10.1016/j.bmc.2020.115401

upstream raw materials:

piperazine

Methyl 4-(bromomethyl)benzoate

piperazine dihydrochloride

piperazine hexahydrate

Downstream raw materials:

4-((4-ethylpiperazin-1-yl)methyl)benzoic acid

4-((4-propylpiperazin-1-yl)methyl)benzoic acid

C₁₅H₂₂N₂O₂