CAS 3159-07-7 Dibenzothiazepinone (HCID 374829)

Names & identifiers

Preferred name: Dibenzothiazepinone
IUPAC: 5H-benzo[b][1,4]benzothiazepin-6-one
English name: 10,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepine
Molecular formula: C13H9NOS
Molecular weight: 227.28

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 281

Experimental & physicochemical properties

Solubility1.2 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 265 °C · 265 °C
Boiling point: 309.2 · 309.2±12.0 °C(Predicted)
Density: 1.292 · 1.292±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
solubility: DMSO (Slightly, Heated)
form: Solid
pka: 12.4 · 12.40±0.20(Predicted)
color: 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 DataBase Reference: 3159 · 3159-07-7(CAS DataBase Reference)
FDA UNII: 6 FG1E3WF · FL6FG1E3WF
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · WGK 3
HS Code: 2934990002 · 2934990002
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

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.

Hazard information

Regulatory Information · 2 items

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 items

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%)

Regulatory information

Regulatory Information · 2 items

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

Safety data

wgk: WGK 3
hs_code: 2934990002
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesDibenzo[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).