Quetiapine acetate

HCID 11487114

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Grundinformationen

CAS: 844639-07-2
Standard-SMILES: CC(=O)OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: PBAGNAROQHNFON-UHFFFAOYSA-N
Summenformel: C23H27N3O3S
Durchschnittliche Molmasse: 425,5 g/mol
Monoisotopische Masse: 425,17731291

Namen und Bezeichner

Bevorzugter Name: Quetiapine acetate
IUPAC: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl acetate
Englischer Name: 2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethyl Acetate
Summenformel: C23H27N3O3S
Molmasse: 425.54

Namen und Synonyme

844639-07-2Quetiapine acetate2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethyl AcetateKG5376GG5MUNII-KG5376GG5MQuetiapine fumarate impurity A [EP]11-(4-(2-(2-Acetoxyethoxy)ethyl)piperazin-1-yl)dibenzo(b,f)(a,4)thiazepine2-(2-(4-(Dibenzo(b,f)(1,4)thiazepin-11-yl)piperazin-1-yl)ethoxy)ethyl acetateEthanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-, 1-acetateQUETIAPINE FUMARATE IMPURITY A [EP IMPURITY]2-(2-(4-(Dibenzo(b,f)(1,4)thiazepin-11-yl)piperazin-1-yl)ethoxy)ethyl acetate [EP]2-(2-(4-(DIBENZO(B,F)(1,4)THIAZEPIN-11-YL)PIPERAZIN-1-YL)ETHOXY)ETHYL ACETATE [EP IMPURITY]

Weitere Namen anzeigen

Quetiapine Imp-AQuetiapineEPImpurityADiHClQuetiapine EP Impurity A HClQuetiapine Impurity A (EP) DiHClQuetiapine Fumarate EP Impurity AQuetiapine Impurity 3(Quetiapine EP Impurity A)Quetiapine Impurity A HCl (Quetiapine O-Acetyl Impurity HCl)Quetiapine EP Impurity A DiHCl (Quetiapine O-Acetyl Impurity DiHCl)

QUETIAPINE FUMARATE IMPURITY A (EP IMPURITY)Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, 1-acetate2-(2-(4-(DIBENZO(B,F)(1,4)THIAZEPIN-11-YL)PIPERAZIN-1-YL)ETHOXY)ETHYL ACETATE (EP IMPURITY)RefChem:202807Quetiapine fumarate impurity AQuetiapine EP Impurity A2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl acetate2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethyl AcetateQuetiapine Acetate

Datenbank-Bezeichner

CAS: 844639-07-2
PubChem CID: 11487114
UNII: KG5376GG5M

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 79,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 8
Schwere Atome: 30
Formalladung: 0
Komplexität: 594

Physikochemische Eigenschaften

Siedepunkt: 569.1 · 569.1±60.0 °C(Predicted)
Dichte: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: DMSO (Slightly), Methanol (Slightly))
pka: 6.76 · 6.76±0.10(Predicted)
Aggregatzustand: Oil
Farbe: Clear Colorless to Pale Yellow Thick

Chemie und Industrie

Anwendungen

Verwenden2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethyl Acetate (Quetiapine Impurity B; Quetiapine USP-B) is an impurity of Quetiapine Hemifumarate (Q510000), an antipsychotic.