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Quetiapine hemifumarate

CAT: 0013-GTR19172040-01Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19172040-01Size:1 ml x 10 mM (in DMSO)
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Description
Quetiapine hemifumarate (ICI-204636) is an atypical antipsychotic agent utilized in research models of schizophrenia and bipolar disorder. Its applications extend to in vitro receptor binding studies and in vivo behavioral experiments investigating its mechanisms of action.
CAS Number
111974-72-2
Product Name Alternative
DopamineReceptor, Dopamine Receptor, Dopamine, 5HTReceptor, 5-hydroxytryptamine Receptor, 5HT Receptor, 5-HT2C, 5-HT1A, 5-HT Receptor, 5-HT2A, Adrenergic Receptor, AdrenergicReceptor, anxiolytic, Antidepressant, HT, ICI204636, ICI-204636, ICI 204636, Inhibitor, inhibit, Serotonin Receptor, Quetiapine hemifumarate, Quetiapine Hemifumarate, Quetiapine Fumarate, Quetiapine
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Purity
97.63% (May vary between batches)
Solubility
DMSO:25 mg/mL (28.31 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (2.26 mM)
Smiles
OC (=O) \C=C\C (O) =O.OCCOCCN1CCN (CC1) C1=Nc2ccccc2Sc2ccccc12.OCCOCCN1CCN (CC1) C1=Nc2ccccc2Sc2ccccc12
Molecular Formula
C46H54N6O8S2
Molecular Weight
883.09
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Quetiapine Fumarate

Quetiapine Fumarate is the fumarate salt form of quetiapine, a dibenzothiazepine derivative with antipsychotic property. Quetiapine fumarate antagonizes serotonin activity mediated by 5-HT 1A and 5-HT2 receptors. With a lower affinity, this agent also reversibly binds to dopamine D1 and D2 receptors in the mesolimbic and mesocortical areas of the brain leading to decreased psychotic effects, such as hallucinations and delusions. In addition, quetiapine fumarate also binds to other alpha-1, alpha-2 adrenergic and histamine H1 receptors.

CAS Number111974-72-2
PubChem CID5281025
IUPAC Namebis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioic acid
Molecular FormulaC46H54N6O8S2
Molecular Weight883.1
Topological Polar Surface Area222
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Heavy Atom Count62
Formal Charge0
Complexity615
SMILES
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKey
ZTHJULTYCAQOIJ-WXXKFALUSA-N
Chemical Structure
2D Structure
2D structure of Quetiapine Fumarate
CAS: 111974-72-2
CID: 5281025
Formula: C46H54N6O8S2
MW: 883.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight883.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Exact Mass882.34445505
Monoisotopic Mass882.34445505
Topological Polar Surface Area222 Ų
Heavy Atom Count62
Formal Charge0
Complexity615
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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