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7-ブロモ-5-(2-クロロフェニル)-1H-1,4-ベンゾジアゼピン-2(3H)-オン

Phenazepam

HCID 40113
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
51753-57-2
標準SMILES
O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey
CGMJQQJSWIRRRL-UHFFFAOYSA-N
分子式
C15H10BrClN2O
平均分子量
349.61 g/mol
単同位体質量
347.9665

概要

Phenazepam is under investigation in clinical trial NCT03017430 (Pregabalin for Opiate Withdrawal Syndrome).

名称と識別子

優先名称
Phenazepam
IUPAC
7-bromo-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
現地名
7-ブロモ-5-(2-クロロフェニル)-1H-1,4-ベンゾジアゼピン-2(3H)-オン
英語名
7-Bromo-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-Benzodiazepin-2-one
分子式
C15H10BrClN2O
分子量
349.61

名称と別名

Phenazepam51753-57-2FenazepamBD 983DSB43090Z2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-bromo-5-(2-chlorophenyl)-DTXSID00199685BD-982H-1,4-BENZODIAZEPIN-2-ONE, 7-BROMO-5-(2-CHLOROPHENYL)-1,3-DIHYDRO-RefChem:860548DTXCID601221767-bromo-5-(2-chlorophenyl) 1,3-dihydro-2H-1,4-benzodiazepin-2-one
名称をさらに表示
フェナゼパム7-ブロモ-5-(2-クロロフェニル)-1,3-ジヒドロ-2H-1,4-ベンゾジアゼピン-2-オン7-ブロモ-5-(o-クロロフェニル)-1H-1,4-ベンゾジアゼピン-2(3H)-オン5-(2-クロロフェニル)-7-ブロモ-1H-1,4-ベンゾジアゼピン-2(3H)-オン7-ブロモ-5-(2-クロロフェニル)-2,3-ジヒドロ-1H-1,4-ベンゾジアゼピン-2-オン7-ブロモ-5-(2-クロロフェニル)-1H-1,4-ベンゾジアゼピン-2(3H)-オン7-ブロモ-5-(2-クロロフェニル)-1,3-ジヒドロ-3H-1,4-ベンゾジアゼピン-2-オンCJC-1295 with DACbd98PHENATZEPAMPhenazepam (CRM)IFLAB-BB F0133-0017Phenazepam solution7-Chloro-5-(2-fluoro-phenyl)-1
7-bromo-5-(2-chlorphenyl)-1,2-dihydro-3H-1,4-benzodiazepin-2-onePhenazapam7-Bromo-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-oneC15H10BrClN2O7-Bromo-5-(2-chlorophenyl)-1,3-dihydro-3H-1,4-benzodiazepin-2-one7-bromo-5-(2-chlorophenyl)-1H-benzo[e][1,4]diazepin-2(3H)-oneBRN 0889456UNII-3DSB43090Z

物性

構造計算による物性

XLogP
3.3
極性表面積
41.5 Ų
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
415

実験および物理化学的性質

Drugs · 2 件

DEA NFLIS-Drug Category -> Benzodiazepines

Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds

LogP3.3
Collision Cross Section166 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

物理化学的性質

融点
214 · 214-224°C
沸点
493 · 493.0±45.0 °C(Predicted)
比重(密度)
1.61 · 1.61±0.1 g/cm3(Predicted)
闪点
2 ℃ · 2℃
貯蔵温度
-20 °C · Controlled Substance, -20°C Freezer
溶解性
Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
外見
Solid
酸解離定数(Pka)
11.58 · 11.58±0.70(Predicted)
色
Pale Yellow
主な用途
臨床検査
InChI
1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
InChIKey
CGMJQQJSWIRRRL-UHFFFAOYSA-N

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Danger

H319 (95.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P203, P260, P263, P264, P264+P265, P270, P280, P305+P351+P338, P318, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesEye Irrit. 2 (95.2%)

安全データ

wgk
2
ridadr
UN 1648 3 / PGII
毒性
LD50 ipr-rat: 720 mg/kg KHFZAN 13(10),108,79
risk_code
11-20/21/22-36
hazard_code
F,Xn
safety_code
16-36/37
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Muta. 1B
ストレージクラス
3 - Flammable liquids

化学と産業

薬理情報

MeSH Pharmacological Classification · 4 件

Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity.

Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.

Drugs used to prevent SEIZURES or reduce their severity.

Substances used for their pharmacological actions on GABAergic systems. GABAergic agents include agonists, antagonists, degradation or uptake inhibitors, depleters, precursors, and modulators of receptor function.

応用分野 · 3 件

説明Phenazepam (CRM) (Item No. ISO60172) is a certified reference material categorized as a benzodiazepine. It has sedative and hypnotic properties and has been detected in illicit tablets. This product is intended for research and forensic applications.

使用7-Bromo-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-Benzodiazepin-2-one is used in the treatment of neurological disorders such as epilepsy, alcohol withdrawal and insomnia. It can be used as a premedication before surgery as it augments the effects of anesthetics and reduces anxiety

一般的な説明Phenazepam, a benzodiazepine drug produced in Russia, is used in Europe as an anxiolytic, anticonvulsant, and muscle relaxant. Although not used therapeutically in the US, the drug can be purchased on the internet for “laboratory research” purposes. Cases of abuse have been reported from European countries such as Sweden and Russia to states including New York, Kentucky, North Carolina, and Georgia.

関連反応

2 件
反応記録を作成
HRID 302982 の反応式
HRID 302982反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 1076393 の反応式
HRID 1076393反応物としてuspto-grants-1976_05

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート

データベース識別子

CAS
51753-57-2
PubChem CID
40113
DTXSID
DTXSID00199685
ChEMBL
CHEMBL1709464
UNII
3DSB43090Z
EC Number
682-231-2
Nikkaji
J22.283F
SMILES
Clc1ccccc1C2=NCC(=O)Nc3ccc(Br)cc23
CAS データベース
51753 · 51753-57-2(CAS DataBase Reference)

化学的性質

化学的特性7-Bromo-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-Benzodiazepin-2-one is Pale Yellow Solid