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Quetiapine

CAT: 0572-TRC-Q509900-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-Q509900-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
111974-69-7
Synonyms
Dibenzo[b,f][1,4]thiazepine, ethanol deriv.; 2-[2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy]ethanol; Ketipinor; Quetiapine; Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24
Molecular Formula
C21 H25 N3 O2 S
Molecular Weight
383.51
InChI
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
Additionnal Information
IUPAC name: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
Shipping Conditions
Dry Pack
Storage Conditions
-20°C

Chemical Information

Quetiapine

Quetiapine is a dibenzothiazepine, a N-alkylpiperazine and a N-arylpiperazine. It has a role as an adrenergic antagonist, a histamine antagonist, a serotonergic antagonist, a dopaminergic antagonist and a second generation antipsychotic.

CAS Number111974-69-7
PubChem CID5002
IUPAC Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
Molecular FormulaC21H25N3O2S
Molecular Weight383.5
XLogP2.1
Topological Polar Surface Area73.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity496
SMILES
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChIKey
URKOMYMAXPYINW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Quetiapine
CAS: 111974-69-7
CID: 5002
Formula: C21H25N3O2S
MW: 383.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.5
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass383.16674822
Monoisotopic Mass383.16674822
Topological Polar Surface Area73.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity496
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T0162-01Quetiapine
AR-Q03786-01Quetiapine EP Impurity S (Quetiapine Sulfoxide)
B1490-50Quetiapine Fumarate
CS-O-10314Quetiapine Sulfoxide
256382Quetiapine hemifumarate
288504-01Quetiapine sulfone

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