Dibenzothiazepinone (HCID 374829)

이름 및 식별자

우선 이름: Dibenzothiazepinone
IUPAC: 5H-benzo[b][1,4]benzothiazepin-6-one
영어명: 10,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepine
분자식: C13H9NOS
분자량: 227.28

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 16
형식 전하: 0
복잡도: 281

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 265 °C · 265 °C
끓는 점: 309.2 · 309.2±12.0 °C(Predicted)
밀도: 1.292 · 1.292±0.06 g/cm3(Predicted)
저장 조건: 2 · Keep in dark place,Sealed in dry,2-8°C
용해도: DMSO(약간 가열됨)
물리적 상태: 고체
산도 계수 (pKa): 12.4 · 12.40±0.20(Predicted)
색상: 흰색에서 황백색까지
주요 응용: 제약
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

화학적 성질

Off-White Powder

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

Regulatory Information · 2건

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 · 2건

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%)

규제 정보

Regulatory Information · 2건

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

안전 데이터

wgk: WGK 3
HS 번호: 2934990002
risk_code: 36/37/38
safety_code: 26-36/37/39
기존화학 물질: 2015-3-6519
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Dibenzo[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).