Dibenzothiazepinone
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Grundinformationen
- CAS
3159-07-7- Standard-SMILES
O=C1Nc2ccccc2Sc2ccccc21- InChIKey
RTERDTBXBYNZIS-UHFFFAOYSA-N- Summenformel
- C13H9NOS
- Durchschnittliche Molmasse
- 227,28 g/mol
- Monoisotopische Masse
- 227,04048508
Namen und Bezeichner
- Bevorzugter Name
- Dibenzothiazepinone
- IUPAC
- 5H-benzo[b][1,4]benzothiazepin-6-one
- Englischer Name
- 10,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepine
- Summenformel
- C13H9NOS
- Molmasse
- 227.28
Namen und Synonyme
3159-07-710,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepineDibenzo[b,f][1,4]thiazepin-11(10H)-onedibenzothiazepinoneFL6FG1E3WFDibenzothiazepinone [USP]Dibenzo(b,f)(1,4)thiazepin-11(10H)-oneQuetiapine fumarate impurity G [EP]NSC-653252DIBENZOTHIAZEPINONE [USP IMPURITY]Dibenzothiazepinone (USP)dibenzo[b,f][1,4]thiazepine-11(10-H)-one
Weitere Namen anzeigen
Quetiapine Related CoMpound GDibenzo[B,F] Thiazepin-11(10h)-OneNSC 6532524]thiazepineQuetiapine Impurtiy G11-Dihydro-11-oxodibenzo[bDibenzo[b,f][1,4]thiazepin-11[Quetiapine Fumarate Impurity GDibenz[b,f][1,4]thiazepin-11-one
10,11-dihydro-11-oxodibenz[b,f][1,4]thiazepineQUETIAPINE FUMARATE IMPURITY G [EP IMPURITY]DIBENZO(B,F)(1,4)THIAZEPINE-11(10-H)-ONE10,11-DIHYDRO-11-OXODIBENZ(B,F)(1,4)THIAZEPINE10,11-DIHYDRO-11-OXODIBENZO(B,F)(1,4)THIAZEPINEDIBENZOTHIAZEPINONE (USP IMPURITY)QUETIAPINE FUMARATE IMPURITY G (EP IMPURITY)RefChem:586414
Datenbank-Bezeichner
- CAS
3159-07-7- PubChem CID
- 374829
- DTXSID
DTXSID10953553- ChEMBL
CHEMBL598054- UNII
- FL6FG1E3WF
- EC Number
- 438-020-0、608-646-0
- Nikkaji
- J1.410.142J
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 54,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 281
Experimentelle und physikochemische Eigenschaften
Solubility1.2 [ug/mL] (The mean of the results at pH 7.4)
Physikochemische Eigenschaften
- Schmelzpunkt
- 265 °C · 265 °C
- Siedepunkt
- 309.2 · 309.2±12.0 °C(Predicted)
- Dichte
- 1.292 · 1.292±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- Löslichkeit
- DMSO (Slightly, Heated)
- Aggregatzustand
- Solid
- pka
- 12.4 · 12.40±0.20(Predicted)
- Farbe
- White to Off-White
- Major Application
- pharmaceutical
- InChI
- InChI=1S/C13H9NOS/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
- InChIKey
- RTERDTBXBYNZIS-UHFFFAOYSA-N
- SMILES
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 70% (7 of 10) of all reports.
Warning
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (10%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (10%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (10%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H413 (10%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 10 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 7 of 10 reports by companies.；There are 3 notifications provided by 3 of 10 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Status: Cease Manufacture Update: 25-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/13051；Status: Active Update: 24-06-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1433；Status: Active Update: 04-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/17252
Status: Active Update: 22-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21491
Chemie und Industrie
Anwendungen
VerwendenDibenzo[b,f][1,4]thiazepine-11-[10H]one (Quetiapine EP Impurity G; Quetiapine Impurity G; Quetiapine USP-G) is an intermediate in the synthesis of quetiapine (Q510000).
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