Quetiapine Sulfone

Base Information

• Chemical Name: Quetiapine Sulfone
• CAS No.: 329216-65-1
• Molecular Formula: C21H25N3O4S
• Molecular Weight: 415.5059
• DSSTox Substance ID: DTXSID90444898
• Nikkaji Number: J1.487.725H
• Wikidata: Q82263172
• ChEMBL ID: CHEMBL126526
• Mol file: 329216-65-1.mol

Synonyms:Quetiapine Sulfone;329216-65-1;CHEMBL126526;2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;DTXSID90444898;BDBM50102318;CS-O-10375;MRF-0000753;FT-0674260;11-(4-[2-(2-Hydroxyethoxy)ethyl]piperazin-1-yl)dibenzo-[b,f][1,4]thiazepine Sulfone;11-[4-[2-(2-Hydroxyethoxy)ethyl]piperazino]dibenzo[b,f][1,4]thiazepine 5,5-dioxide;Ethanol, 2-[2-[4-(5,5-dioxidodibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy]-;Ethanol,2-[2-[4-(5,5-dioxidodibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy]-;2-[2-[4-(5,5-Dioxidodibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy]ethanol;2-{2-[4-(5,5-Dioxo-5H-5lambda*6*-dibenzo[b,f][1,4]thiazepin-11-yl)-piperazin-1-yl]-ethoxy}-ethanol

Chemical Property of Quetiapine Sulfone

Chemical Property:

• Melting Point: 168-169 °C
• Boiling Point: 626.2±65.0 °C(Predicted)
• PKA: 14.41±0.10(Predicted)
• PSA: 90.82000
• Density: 1.35±0.1 g/cm3(Predicted)
• LogP: 1.92980
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 415.15657746
• Heavy Atom Count: 29
• Complexity: 670

Purity/Quality:

99% ^*data from raw suppliers

QuetiapineSulfone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3S(=O)(=O)C4=CC=CC=C42
• Uses: An impurity of the antipsychotic Quetiapine (Q510000).