(4-Bromophenyl)(piperazin-1-yl)methanone

Base Information

• Chemical Name: (4-Bromophenyl)(piperazin-1-yl)methanone
• CAS No.: 59939-72-9
• Molecular Formula: C11H13BrN2O
• Molecular Weight: 269.141
• European Community (EC) Number: 827-757-7
• ChEMBL ID: CHEMBL4557051
• DSSTox Substance ID: DTXSID20460985
• Nikkaji Number: J1.298.401D
• Wikidata: Q82285193
• Mol file: 59939-72-9.mol

Synonyms:59939-72-9;(4-Bromophenyl)(piperazin-1-yl)methanone;1-(4-bromobenzoyl)piperazine;(4-bromophenyl)-piperazin-1-ylmethanone;(4-bromophenyl)-piperazin-1-yl-methanone;CHEMBL4557051;SCHEMBL13600346;DTXSID20460985;GS3267;MFCD09037861;AKOS000132952;(4-bromophenyl)-(1-piperazinyl)methanone;(4-Bromo-phenyl)-piperazin-1-yl-methanone;EN300-64096;A832545;A1-04196;(S)-3-Amino-3-(3,5-dimethoxy-phenyl)-propionicacid;Z228586806

Chemical Property of (4-Bromophenyl)(piperazin-1-yl)methanone

Chemical Property:

• Vapor Pressure: 1.3E-06mmHg at 25°C
• Refractive Index: 1.586
• Boiling Point: 400.1°C at 760 mmHg
• Flash Point: 195.8°C
• PSA: 32.34000
• Density: 1.441g/cm³
• LogP: 1.76120
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 268.02113
• Heavy Atom Count: 15
• Complexity: 221

Purity/Quality:

NLT 98% ^*data from raw suppliers

(4-Bromophenyl)-piperazin-1-ylmethanone 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1)C(=O)C2=CC=C(C=C2)Br

Technology Process of (4-Bromophenyl)(piperazin-1-yl)methanone

There total 10 articles about (4-Bromophenyl)(piperazin-1-yl)methanone 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: 50.0%

4-bromobenzoyl bromide (16331-47-8) + 1-vinyloxycarbonylpiperazine (284039-54-9) → 1-[(4-bromophenyl)carbonyl]piperazine (59939-72-9)

Guidance literature:

1-vinyloxycarbonylpiperazine; With 2,2'-azobis(isobutyronitrile); Merrifield SH resin; reduced by dithiothreitol; In N,N-dimethyl-formamide; at 80 ℃;

4-bromobenzoyl bromide; With pyridine;

With 1,8-diazabicyclo[5.4.0]undec-7-ene; 3-chloro-benzenecarboperoxoic acid; In dichloromethane;

DOI:10.1016/S0040-4039(00)00324-5

Reference yield:

4-(4-bromobenzoyl)piperazine-1-carboxylic acid tert-butyl ester (867333-30-0) → 1-[(4-bromophenyl)carbonyl]piperazine (59939-72-9)

Guidance literature:

4-(4-bromobenzoyl)piperazine-1-carboxylic acid tert-butyl ester; With trifluoroacetic acid; In dichloromethane; at 0 - 20 ℃; for 4h;

With sodium hydrogencarbonate; In water; ethyl acetate;

Reference yield:

piperidine (110-89-4) + 4-Bromobenzoic acid (586-76-5) → 1-[(4-bromophenyl)carbonyl]piperazine (59939-72-9)

Guidance literature:

4-Bromobenzoic acid; With pivaloyl chloride; triethylamine; In dichloromethane; at 20 ℃;

piperidine; In ethanol; dichloromethane; for 3h;

DOI:10.1016/j.ejmech.2019.05.091

upstream raw materials:

4-bromobenzoyl bromide

1-vinyloxycarbonylpiperazine

piperazine

C₁₂H₁₃BrO₃

Downstream raw materials:

C₂₅H₂₁BrN₄O₃S

C₂₀H₁₇BrN₆O