7-chloro 5-(2-chlorophenyl)-1,3-dihydro-2H-(1,4)-benzodiazepine-2-thione

HCID 826703

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2894-71-5
標準SMILES: S=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIKey: KFUPVMCNARYHKM-UHFFFAOYSA-N
分子式: C15H10Cl2N2S
平均分子量: 321.2 g/mol
単同位体質量: 319.99417468

概要

structure given in first source

名称と識別子

優先名称: 7-chloro 5-(2-chlorophenyl)-1,3-dihydro-2H-(1,4)-benzodiazepine-2-thione
IUPAC: 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
英語名: 7-chloro 5-(2-chlorophenyl)-1,3-dihydro-2H-(1,4)-benzodiazepine-2-thione
分子式: C15H10Cl2N2S
分子量: 321.22

名称と別名

2894-71-57-Ccdbt7-Chloro 5-(2-chlorophenyl)-1,3-dihydro-2H-(1,4)-benzodiazepine-2-thioneDTXSID90183139RefChem:105906DTXCID501056307-Chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-thione7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione2H-1,4-Benzodiazepine-2-thione, 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-MLS0005470677-Chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-thione; 7-Chloro-1,3-dihydro-5-(o-chlorophenyl)-2H-1,4-benzodiazepin-2-thioneSCHEMBL7330628

名称をさらに表示

Delorazepam Impurity 17-Chloro-1,3-dihydro-5-(o-chlorophenyl)-2H-1,4-benzodiazepin-2-thione7-Chloro-5-(o-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepine 2-thione7-CHLORO-5-(2-CHLOROPHENYL)-2-THIONO-2,3-DIHYDRO-1H-1,4-BENZODIAZEPINE(WXG00673)

CHEMBL1419766SCHEMBL11534409HMS2348D112H-1,4-Benzodiazepine-2-thione,7-chloro-5-(2-chlorophenyl)-1,3-dihydro-AKOS005067486NCGC00247104-01SMR000113872AE-641/00770046

データベース識別子

CAS: 2894-71-5
PubChem CID: 826703
DTXSID: DTXSID90183139
ChEMBL: CHEMBL1419766
EC Number: 806-237-3

物性

構造計算による物性

XLogP: 3.7
極性表面積: 56.5 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: 1
重原子数: 20
形式電荷: 0
複雑度: 413

物理化学的性質

融点: 251 · 251-253 °C
沸点: 437.8 · 437.8±55.0 °C(Predicted)
比重(密度): 1.42 · 1.42±0.1 g/cm3(Predicted)
酸解離定数(Pka): 9.58 · 9.58±0.40(Predicted)

化学的性質

化学的特性Yellow Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.