8-氯-5,10-二氢-11H-二苯并[b,e][1,4]二氮杂卓-11-酮

8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

HCID 3653116CAS 50892-62-1

子结构检索查找相似结构

基本信息

标准SMILES: O=C1Nc2cc(Cl)ccc2Nc2ccccc21
InChIKey: YVWNDABPZGGQFE-UHFFFAOYSA-N
分子式: C13H9ClN2O
平均分子量: 244.67 g/mol
单同位素质量: 244.04034059

名称与标识

首选名称: 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
IUPAC: 3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
中文名: 8-氯-5,10-二氢-11H-二苯并[b,e][1,4]二氮杂卓-11-酮
英文名: 8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one
分子式: C13H9ClN2O
分子量: 244.68

名称与别名

50892-62-18-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]-diazepin-11-one8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one8-Chloro-5,10-Dihydro-11h-Dibenzo[b,E][1,4]diazepin-11-OneQT944N7MN3UNII-QT944N7MN3DTXSID10394689EC 700-018-58-Chloro-5, 10-dihydro-11H-dibenzo (b, E) (1, 4) diazepin-11-one8-Chloro-5,10-dihydro-11H-dibenzo(b,E)(1,4)diazepin-11-oneCLOZAPINE IMPURITY A [USP IMPURITY]11H-Dibenzo(b,E)(1,4)diazepin-11-one, 8-chloro-5,10-dihydro-

展开更多名称

氯氮平EP杂质A氯氮平(环合物)氯氮平杂质A(EP)环合物(氯氮平中间体)氯羟喹杂质A (EP)8-氯-11-氧代-10,11-二氢-5H-二苯并-1,4-二氮杂卓8-氯-5H-二苯并[B,E][1,4]重氮基庚英-11(10H)-酮8-氯-5,10-二氢-11H-二苯并[B,E][1,4]二氮杂-11酮8-氯-5,10-二氢-11-氧代-11H-二苯并[B,E][1,4]二氮杂8-氯-5,10-二氢-11H-二苯并[b,e][1,4]二氮杂卓-11-酮8-Chloro-5Clozapine Inter.4]diazepin-11-one10-dihydrodibenzo[bClozapine IMpurity AClozapine Impurity A( EP)Clozapine(CyclicCompound)8-Chloro-5,10-dihydro-11H-dibenzo[b

8-CHLORO-5,10-DIHYDRODIBENZO(B,E)(1,4)DIAZEPIN-11-ONECLOZAPINE IMPURITY A (USP IMPURITY)8-Chloro-5,10-dihydro-11H-dibenzo(b,e)(1,4)-diazepin-11-oneRefChem:107014DTXCID00345549700-018-5Clozapine EP Impurity A3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

数据库标识

CAS: 50892-62-1
PubChem CID: 3653116
DTXSID: DTXSID10394689
ChEMBL: CHEMBL396034
UNII: QT944N7MN3
EC Number: 700-018-5
Nikkaji: J3.149.456G

性质

结构计算性质

XLogP: 3
极性表面积: 41.1 Å²
氢键供体: 2
氢键受体: 2
可旋转键: 0
重原子: 17
形式电荷: 0
复杂度: 310

物理化学性质

熔点: 233 · 233-236°C
沸点: 334.4 · 334.4±41.0 °C(Predicted)
密度: 1.327 · 1.327±0.06 g/cm3(Predicted)
储存条件: -20 °C · -20°C Freezer
溶解度: DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
形态: Solid
酸度系数(pKa): 11.68 · 11.68±0.20(Predicted)
颜色: White to Very Dark Grey
稳定性: Store in Freezer
InChI: InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
InChIKey: YVWNDABPZGGQFE-UHFFFAOYSA-N
SMILES: N1C(=O)C2=CC=CC=C2NC2=CC=C(Cl)C=C12
CAS 数据库: 50892 · 50892-62-1(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 5 条

This chemical does not meet GHS hazard criteria for 7.7% (1 of 13) of reports.

Danger

H301 (76.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.