1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylmethylthiopropyl)piperazine

Base Information

• Chemical Name: 1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylmethylthiopropyl)piperazine
• CAS No.: 143759-83-5
• Molecular Formula: C₃₀H₃₆F₂N₂OS
• Molecular Weight: 510.691
• DSSTox Substance ID: DTXSID20932031
• Nikkaji Number: J1.766.506E
• ChEMBL ID: CHEMBL58645
• Mol file: 143759-83-5.mol

Synonyms:1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylmethylthiopropyl)piperazine;1-Piperazineethanol, 4-(4,4-bis(4-fluorophenyl)butyl)-alpha-(((phenylmethyl)thio)methyl)-;4-(4,4-Bis(4-fluorophenyl)butyl)-alpha-(((phenylmethyl)thio)methyl)-1-piperazineethanol;143759-83-5;CHEMBL58645;SCHEMBL9147700;DTXSID20932031;LS-112102;1-[4-[4,4-Bis(4-fluorophenyl)butyl]piperazino]-3-(benzylthio)-2-propanol;1-(Benzylsulfanyl)-3-{4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl}propan-2-ol

Chemical Property of 1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylmethylthiopropyl)piperazine

Chemical Property:

• Vapor Pressure: 4.22E-17mmHg at 25°C
• Boiling Point: 637°C at 760 mmHg
• Flash Point: 339.1°C
• Density: 1.173g/cm³
• XLogP3: 5.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 510.25164127
• Heavy Atom Count: 36
• Complexity: 562

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSCC4=CC=CC=C4)O

Technology Process of 1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylmethylthiopropyl)piperazine

There total 2 articles about 1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylmethylthiopropyl)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: 54.0%

phenylmethanethiol (100-53-8) + 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2,3-epoxypropyl)piperazine (143759-57-3) → 1-benzylsulfanyl-3-{4-[4,4-bis-(4-fluoro-phenyl)-butyl]-piperazin-1-yl}-propan-2-ol (143759-83-5)

Guidance literature:

In ethanol;

DOI:10.1016/S0960-894X(02)00322-0

Reference yield:

1-[4,4-bis(4-fluorophenyl)butyl]piperazine (5631-35-6) → 1-benzylsulfanyl-3-{4-[4,4-bis-(4-fluoro-phenyl)-butyl]-piperazin-1-yl}-propan-2-ol (143759-83-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 62 percent / Bu₄NBr; aq. NaOH / CH₂Cl₂

2: 54 percent / ethanol

With sodium hydroxide; tetrabutylammomium bromide; In ethanol; dichloromethane;

DOI:10.1016/S0960-894X(02)00322-0

upstream raw materials:

phenylmethanethiol

1-[4,4-bis(4-fluorophenyl)butyl]-4-(2,3-epoxypropyl)piperazine

1-[4,4-bis(4-fluorophenyl)butyl]piperazine