基本情報
- CAS
61-75-6- 標準SMILES
CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
KVWNWTZZBKCOPM-UHFFFAOYSA-M- 分子式
- C18H24BrNO3S
- 平均分子量
- 414.4 g/mol
- 単同位体質量
- 413.06603
概要
Bretylium tosylate is the tosylate salt of bretylium. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an antihypertensive agent, an adrenergic antagonist and an anti-arrhythmia drug. It is a quaternary ammonium salt and an organosulfonate salt. It contains a bretylium.
名称と識別子
- 優先名称
- Bretylium Tosylate
- IUPAC
- (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate
- 現地名
- トシル酸ブレチリウム
- 英語名
- BRETYLIUM TOSYLATE
- 分子式
- C18H24BrNO3S
- 分子量
- 414.36
名称と別名
Bretylium tosylate61-75-6BretylolBretylium tosilateDarentinTosilato de bretilioTosilate de bretyliumBretylii tosilasASL-603(o-Bromobenzyl)ethyldimethylammonium p-toluenesulfonateBretilio tosilatoDTXSID1022685
名称をさらに表示
オルニドブレチリウム·p-トルエンスルホナートブレチロール2-ブロモ-N-エチル-N,N-ジメチルベンゼンメタンアミニウム·4-メチルベンゼンスルホナートブレチリウムp-トルエンスルホナートブレチリウムトシラートダレンチントシル酸ブレチリウムブレチリウム・p-トルエンスルホナート2-ブロモ-N-エチル-N,N-ジメチルベンゼンメタンアミニウム・4-メチルベンゼンスルホナートornidbretylanbretylatedarenthinesulfonicacidulfonicacid(1:1)BretyliuM p-Tolu
Bretylium Tosylate In Dextrose 5%NSC-621642-Bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methylbenzenesulfonateDimethylethyl-o-bromobenzylammonium-p-toluenesulphonateN-Ethyl-N-o-bromobenzyl-N,N-dimethylammonium tosylate78ZP3YR353Benzenemethanaminium, 2-bromo-N-ethyl-N,N-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)CHEBI:3173
物性
構造計算による物性
- 極性表面積
- 65.6 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 24
- 形式電荷
- 0
- 複雑度
- 349
実験および物理化学的性質
Solubility>62.2 [ug/mL] (The mean of the results at pH 7.4)
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Collision Cross Section140.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 97 · 97-99°
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- 2 O: · H2O: 可溶性50mg/mL
- 外見
- 個体
- 色
- 白い
- 主な用途
- 医薬品（低分子化合物）
- InChI
- 1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
- InChIKey
- KVWNWTZZBKCOPM-UHFFFAOYSA-M
- SMILES
- Cc1ccc(cc1)S([O-])(=O)=O.CC[N+](C)(C)Cc2ccccc2Br
化学的性質
化学的特性White Solid
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Other Safety InformationIMAP assessments - Benzenemethanaminium, 2-bromo-N-ethyl-N,N-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1): Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- WGK 3
- rtecs
- BO9450000
- 毒性
- LD50 in mice (mg/kg): 400 orally; 250 i.m. (Goldenthal)
- hs_code
- 2923900100
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 36
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
ATC Code
C - Cardiovascular system
QC - Cardiovascular system
MeSH Pharmacological Classification
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 in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.
Drugs that bind to but do not activate ADRENERGIC RECEPTORS. Adrenergic antagonists block the actions of the endogenous adrenergic transmitters EPINEPHRINE and NOREPINEPHRINE.
応用分野
使用Bretylium tosylate has a biphasic response, initially inducing norepinephrine release followed by sympathetic ganglionic blockade. Bretylium tosylate is a class III antiarrhythmic agent and a competitive inhibitor of acetylcholinesterase.
一般的な説明Bretylium tosylate, (o-bromobenzyl)ethyl dimethylammonium p-toluenesulfonate(Bretylol), is an extremely bitter, white, crystalline powder.The chemical is freely soluble in water and alcohol.Bretylium tosylate is an adrenergic neuronal-blockingagent that accumulates selectively in the neurons anddisplaces norepinephrine. Because of this property,bretylium was used initially, under the trade name ofDarenthin, as an antihypertensive agent. It caused posturaldecrease in arterial pressure. This use was discontinuedbecause of the rapid development of tolerance, erratic oralabsorption of the quaternary ammonium compound, andpersistent pain in the parotid gland on prolonged therapy.
上流・下流製品情報
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…