Dibenzothiazepinone
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기본 정보
- CAS
3159-07-7- 표준 SMILES
O=C1Nc2ccccc2Sc2ccccc21- InChIKey
RTERDTBXBYNZIS-UHFFFAOYSA-N- 분자식
- C13H9NOS
- 평균 분자량
- 227.28 g/mol
- 단동위원소 질량
- 227.04048508
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 물성보충 중
- XLogP
- 2.9
- 극성 표면적
- 54.4 Ų
- 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
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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
Hazard Classes and Categories
Acute Tox. 4 (20%)；Skin Irrit. 2 (10%)；Eye Irrit. 2A (10%)；STOT SE 3 (10%)；Aquatic Chronic 4 (10%)
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).
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하류 제품
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