5-{4-[(4-bromophenyl)sulfonyl]piperazino}-6-phenyl-3(2H)-pyridazinone

Base Information

• Chemical Name: 5-{4-[(4-bromophenyl)sulfonyl]piperazino}-6-phenyl-3(2H)-pyridazinone
• CAS No.: 4698-95-7
• Molecular Formula: C20H19BrN4O3S
• Molecular Weight: 475.3589
• DSSTox Substance ID: DTXSID30363438
• Wikidata: Q82147133
• Mol file: 4698-95-7.mol

Synonyms:477872-21-2;5-{4-[(4-bromophenyl)sulfonyl]piperazino}-6-phenyl-3(2H)-pyridazinone;4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-phenyl-1H-pyridazin-6-one;1R-1061;5-[4-(4-bromobenzenesulfonyl)piperazin-1-yl]-6-phenyl-2,3-dihydropyridazin-3-one;Oprea1_171720;DTXSID30363438;AKOS005083656

Chemical Property of 5-{4-[(4-bromophenyl)sulfonyl]piperazino}-6-phenyl-3(2H)-pyridazinone

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 95.01000
• Density: 1.57g/cm³
• LogP: 4.20630
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 474.03612
• Heavy Atom Count: 29
• Complexity: 770

Purity/Quality:

98%min ^*data from raw suppliers

2-[2-(trifluoromethyl)phenoxymethyl]oxirane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1C2=CC(=O)NN=C2C3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)Br
• Uses: 2-[2-(Trifluoromethyl)phenoxymethyl]oxirane can be used to treat cancer.

Technology Process of 5-{4-[(4-bromophenyl)sulfonyl]piperazino}-6-phenyl-3(2H)-pyridazinone

There total 4 articles about 5-{4-[(4-bromophenyl)sulfonyl]piperazino}-6-phenyl-3(2H)-pyridazinone 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:

1-Chloro-3-(2-trifluoromethyl-phenoxy)-propan-2-ol → 2-(2-Trifluoromethyl-phenoxymethyl)-oxirane (4698-95-7,134598-04-2)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; at 20 - 60 ℃; for 0.666667h;

DOI:10.1021/jm00177a015

Reference yield:

2-(trifluoromethyl)phenol (444-30-4) + epichlorohydrin (106-89-8,24969-06-0,13403-37-7) → 2-(2-Trifluoromethyl-phenoxymethyl)-oxirane (4698-95-7,134598-04-2)

Guidance literature:

With tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide; In water;

DOI:10.1016/j.bmcl.2015.09.005

Reference yield:

2-(trifluoromethyl)phenol (444-30-4) → 2-(2-Trifluoromethyl-phenoxymethyl)-oxirane (4698-95-7,134598-04-2)

Guidance literature:

Multi-step reaction with 2 steps

1: piperidine / Heating

2: 1N aq. NaOH / tetrahydrofuran / 0.67 h / 20 - 60 °C

With piperidine; sodium hydroxide; In tetrahydrofuran;

DOI:10.1021/jm00177a015

upstream raw materials:

2-(trifluoromethyl)phenol

epichlorohydrin