Dibenzothiazepinone (HCID 374829)

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 Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 54,4 Å²
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: S1C2=CC=CC=C2C(=O)NC2=CC=CC=C12
CAS Datenbank: 3159 · 3159-07-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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 · 2 Einträge

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

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (20%)；Skin Irrit. 2 (10%)；Eye Irrit. 2A (10%)；STOT SE 3 (10%)；Aquatic Chronic 4 (10%)

Skin Irrit. 2 (16.7%)；Eye Irrit. 2 (16.7%)；STOT SE 3 (16.7%)；Aquatic Chronic 4 (83.3%)

Regulatorische Informationen

Regulatory Information · 2 Einträge

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

Sicherheitsdaten

wgk: WGK 3
hs_code: 2934990002
risk_code: 36/37/38
safety_code: 26-36/37/39
Speicherklasse: 11 - Combustible Solids

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).