1-(3-Bromobenzenesulfonyl)piperazine

Base Information

• Chemical Name: 1-(3-Bromobenzenesulfonyl)piperazine
• CAS No.: 179051-77-5
• Molecular Formula: C10H13BrN2O2S
• Molecular Weight: 305.19100
• Hs Code.: 2935009090
• European Community (EC) Number: 835-919-3
• DSSTox Substance ID: DTXSID10368542
• Wikidata: Q82155147
• Mol file: 179051-77-5.mol

Synonyms:1-(3-Bromobenzenesulfonyl)piperazine;179051-77-5;1-(3-bromophenyl)sulfonylpiperazine;1-(3-bromo-benzenesulfonyl)-piperazine;1-[(3-bromophenyl)sulfonyl]piperazine;SCHEMBL6798179;DTXSID10368542;HFVJTQOHBQUGTR-UHFFFAOYSA-N;1-(3-bromophenylsulfonyl)piperazine;1-(3-bromophenylsulphonyl)piperazine;AKOS008967108;FT-0769626;EN300-07236;AB00721955-01;SR-01000047713;J-011421;SR-01000047713-1;Z56948395

Chemical Property of 1-(3-Bromobenzenesulfonyl)piperazine

Chemical Property:

• PSA: 57.79000
• LogP: 2.39050
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 303.98811
• Heavy Atom Count: 16
• Complexity: 322

Purity/Quality:

97% ^*data from raw suppliers

1-(3-Bromobenzenesulfonyl)piperazine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(3-Bromobenzenesulfonyl)piperazine

There total 2 articles about 1-(3-Bromobenzenesulfonyl)piperazine 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:

tert-butyl 4-(3-bromophenyl)sulfonylpiperazine-1-carboxylate (937014-80-7) → 1-(3-bromo-benzenesulfonyl)-piperazine (179051-77-5)

Guidance literature:

With trifluoroacetic acid; In dichloromethane;

DOI:10.1021/acs.jafc.1c02467

Reference yield:

3-Bromobenzenesulfonyl chloride (2905-24-0) → 1-(3-bromo-benzenesulfonyl)-piperazine (179051-77-5)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / dichloromethane

2: trifluoroacetic acid / dichloromethane

With triethylamine; trifluoroacetic acid; In dichloromethane;

DOI:10.1021/acs.jafc.1c02467

Reference yield:

1-(3-bromo-benzenesulfonyl)-piperazine (179051-77-5) + (E)-3-(4-Oxo-4H-chromen-3-yl)-acrylic acid (55593-71-0) → C22H19BrN2O5S

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 25 ℃; Cooling with ice;

DOI:10.1021/acs.jafc.1c02467

upstream raw materials:

tert-butyl 4-(3-bromophenyl)sulfonylpiperazine-1-carboxylate

3-Bromobenzenesulfonyl chloride