[2-(2-Aminophenyl)sulfanylphenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone

Base Information

• Chemical Name: [2-(2-Aminophenyl)sulfanylphenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
• CAS No.: 848814-27-7
• Molecular Formula: C21H27N3O3S
• Molecular Weight: 401.52200
• European Community (EC) Number: 688-146-7
• UNII: DKL8NTR9Y4
• Mol file: 848814-27-7.mol

Synonyms:848814-27-7;Quetiapine, open ring-;[2-(2-aminophenyl)sulfanylphenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone;UNII-DKL8NTR9Y4;DKL8NTR9Y4;2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol;Methanone, [2-[(2-aminophenyl)thio]phenyl][4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl]-;Piperazine,1-[2-[(2-aminophenyl)thio]benzoyl]-4-[2-(2-hydroxyethoxy)ethyl]-;(2-((2-Aminophenyl)sulfanyl)phenyl)(4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl)methanone;Methanone, (2-((2-aminophenyl)thio)phenyl)(4-(2-(2-hydroxyethoxy)ethyl)-1-piperazinyl)-;JPBFGXQLPAVCOY-UHFFFAOYSA-N;SCHEMBL2083509;Quetiapine fumarate impurity F [EP];QUETIAPINE FUMARATE IMPURITY F [EP IMPURITY];[2-(2-amino-phenylsulfanyl)-phenyl]-{4(2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}methanone;Methanone,[2-[(2-aminophenyl)thio]phenyl][4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl]-

Chemical Property of [2-(2-Aminophenyl)sulfanylphenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone

Chemical Property:

• Boiling Point: 581.8±50.0 °C(Predicted)
• PKA: 14.41±0.10(Predicted)
• PSA: 104.33000
• Density: 1.30±0.1 g/cm3(Predicted)
• LogP: 2.64370
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 401.17731291
• Heavy Atom Count: 28
• Complexity: 474

Purity/Quality:

97% ^*data from raw suppliers

2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CCOCCO)C(=O)C2=CC=CC=C2SC3=CC=CC=C3N

Technology Process of [2-(2-Aminophenyl)sulfanylphenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone

There total 1 articles about [2-(2-Aminophenyl)sulfanylphenyl]-[4-[2-(2-hydroxyethoxy)ethyl]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:

{4-[2-(2-hydroxy-ethoxy)ethyl]-piperazin-1-yl}-(2-iodophenyl)-methanone (848814-26-6) + 2-amino-benzenethiol (137-07-5) → 2-(2-amino-phenylsulfanyl)-phenyl-{4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl}methanone (848814-27-7)

Guidance literature:

{4-[2-(2-hydroxy-ethoxy)ethyl]-piperazin-1-yl}-(2-iodophenyl)-methanone; 2-amino-benzenethiol; With copper(l) iodide; potassium carbonate; In ethylene glycol; isopropyl alcohol; for 12 - 18h; Heating / reflux;

With sodium hydroxide; In water; ethyl acetate;

With sodium hydroxide; acetic acid; more than 3 stages;

Reference yield:

2-(2-amino-phenylsulfanyl)-phenyl-{4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl}methanone (848814-27-7) + acetic anhydride (108-24-7) → [2-(2-acetamino-phenylsulfanyl)-phenyl]-{4-(2-(2-acetoxyethoxy)ethyl)-piperazin-1-yl}methanone

Guidance literature:

With triethylamine; In ethyl acetate; at 20 ℃; for 4h;

Reference yield:

2-(2-amino-phenylsulfanyl)-phenyl-{4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl}methanone (848814-27-7) + hydrogen bromide (10035-10-6,12258-64-9) → 2-(2-amino-phenylsulfanyl)-phenyl-{4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl}methanone dihydrobromide

Guidance literature:

In acetic acid; isopropyl alcohol; at 20 - 80 ℃; for 0.5h; Heating / reflux;

upstream raw materials:

{4-[2-(2-hydroxy-ethoxy)ethyl]-piperazin-1-yl}-(2-iodophenyl)-methanone

2-amino-benzenethiol