Dibenzothiazepinone (HCID 374829)

名称と識別子

優先名称: Dibenzothiazepinone
IUPAC: 5H-benzo[b][1,4]benzothiazepin-6-one
現地名: ジベンゾ[b,f][1,4]チアゼピン-11(10H)-オン
英語名: 10,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepine
分子式: C13H9NOS
分子量: 227.28

名称と別名

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

名称をさらに表示

ジベンゾ[b,f][1,4]チアゼピン-11(10H)-オン10,11-ジヒドロ-11-オキソジベンゾ[B,F][1,4]チアゼピン2-チア-9-アザトリシクロ[9.4.0.03,8]ペンタデカ-1(15),3,5,7,11,13-ヘキサエン-10-オン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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.9
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 16
形式電荷: 0
複雑度: 281

実験および物理化学的性質

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

物理化学的性質

融点: 265 °C · 265 °C
沸点: 309.2 · 309.2±12.0 °C(Predicted)
比重(密度): 1.292 · 1.292±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Keep in dark place,Sealed in dry,2-8°C
溶解性: DMSO（微加熱）
外見: 個体
酸解離定数(Pka): 12.4 · 12.40±0.20(Predicted)
色: ホワイトからオフホワイト
主な用途: 医薬品
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 データベース: 3159 · 3159-07-7(CAS DataBase Reference)

化学的性質

化学的特性Off-White Powder

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Regulatory Information · 2 件

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 件

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%)

法規制情報

Regulatory Information · 2 件

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

安全データ

wgk: WGK 3
hs_code: 2934990002
risk_code: 36/37/38
safety_code: 26-36/37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Dibenzo[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).