Ethyl 4-(4-(2-Bromobenzyl)piperazin-1-yl)benzoate

Base Information

• Chemical Name: Ethyl 4-(4-(2-Bromobenzyl)piperazin-1-yl)benzoate
• CAS No.: 926934-01-2
• Molecular Formula: C20H23BrN2O2
• Molecular Weight: 403.319
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID00582977
• Wikidata: Q82474488
• Mol file: 926934-01-2.mol

Synonyms:926934-01-2;Ethyl 4-(4-(2-Bromobenzyl)piperazin-1-yl)benzoate;4-[4-[(2-BROMOPHENYL)METHYL]-1-PIPERAZINYL]BENZOIC ACID ETHYL ESTER;Benzoic acid, 4-[4-[(2-bromophenyl)methyl]-1-piperazinyl]-, ethyl ester;ethyl 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]benzoate;4-[4-[(2-Bromophenyl)methyl]-1-piperazinyl]benzoicAcidEthylEster-d8;Ethyl 4-{4-[(2-bromophenyl)methyl]piperazin-1-yl}benzoate;SCHEMBL1742187;DTXSID00582977;QCFBDQSHLKFOGJ-UHFFFAOYSA-N;AMY28655;AKOS016013220;CS-0006941;Ethyl4-(4-(2-Bromobenzyl)piperazin-1-yl)benzoate;Ethyl 4-[4-(2-bromobenzyl)-1-piperazinyl]benzoate

Chemical Property of Ethyl 4-(4-(2-Bromobenzyl)piperazin-1-yl)benzoate

Chemical Property:

• Boiling Point: 507.5±50.0 °C(Predicted)
• PKA: 6.67±0.10(Predicted)
• PSA: 32.78000
• Density: 1.337±0.06 g/cm3(Predicted)
• LogP: 3.95090
• Storage Temp.: 2-8°C
• Solubility.: Chloroform, DMSO, Methanol
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 402.09429
• Heavy Atom Count: 25
• Complexity: 418

Purity/Quality:

97% ^*data from raw suppliers

4-[4-[(2-Bromophenyl)methyl]-1-piperazinyl]benzoicAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3Br

Technology Process of Ethyl 4-(4-(2-Bromobenzyl)piperazin-1-yl)benzoate

There total 3 articles about Ethyl 4-(4-(2-Bromobenzyl)piperazin-1-yl)benzoate 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: 89.0%

ethyl 4-(piperazin-1-yl)benzoate (80518-57-6) + ortho-bromobenzaldehyde (6630-33-7) → 4-[4-(2-bromo-benzyl)-piperazin-1-yl]-benzoic acid ethyl ester (926934-01-2)

Guidance literature:

With sodium tris(acetoxy)borohydride; In 1,2-dichloro-ethane; for 1.25h;

DOI:10.1021/jm061152t

Reference yield: 80.0%

ethyl 4-(piperazin-1-yl)benzoate (80518-57-6) + 1-Bromo-2-bromomethyl-benzene (3433-80-5) → 4-[4-(2-bromo-benzyl)-piperazin-1-yl]-benzoic acid ethyl ester (926934-01-2)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20 ℃; for 2h;

Reference yield:

4-fluorobenzoic acid ethyl ester (451-46-7) → 4-[4-(2-bromo-benzyl)-piperazin-1-yl]-benzoic acid ethyl ester (926934-01-2)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethyl sulfoxide / 120 °C

2: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane / 20 °C

With sodium tris(acetoxy)borohydride; acetic acid; In dimethyl sulfoxide; 1,2-dichloro-ethane;

upstream raw materials:

ethyl 4-(piperazin-1-yl)benzoate

ortho-bromobenzaldehyde

1-Bromo-2-bromomethyl-benzene

4-fluorobenzoic acid ethyl ester

Downstream raw materials:

4-[4-(4'-fluoro-biphenyl-2-ylmethyl)-piperazin-1-yl]-benzoic acid ethyl ester

4-[4-(3'-methoxy-biphenyl-2-ylmethyl)-piperazin-1-yl]-benzoic acid ethyl ester

4-[4-(3'-chloro-biphenyl-2-ylmethyl)-piperazin-1-yl]-benzoic acid ethyl ester

4-[4-(4'-chloro-biphenyl-2-ylmethyl)-piperazin-1-yl]-benzoic acid ethyl ester