기본 정보
- CAS
61-75-6- 표준 SMILES
CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
KVWNWTZZBKCOPM-UHFFFAOYSA-M- 분자식
- C18H24BrNO3S
- 평균 분자량
- 414.4 g/mol
- 단동위원소 질량
- 413.06603
개요
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.
이름 및 식별자
- 우선 이름
- Bretylium Tosylate
- IUPAC
- (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate
- 영어명
- BRETYLIUM TOSYLATE
- 분자식
- C18H24BrNO3S
- 분자량
- 414.36
이름 및 동의어
Bretylium tosylate61-75-6BretylolBretylium tosilateDarentinTosilato de bretilioTosilate de bretyliumBretylii tosilasASL-603(o-Bromobenzyl)ethyldimethylammonium p-toluenesulfonateBretilio tosilatoDTXSID1022685
이름 더 보기
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
데이터베이스 식별자
- CAS
61-75-6- PubChem CID
- 6100
- DTXSID
DTXSID1022685- ChEMBL
CHEMBL1095292- ChEBI
CHEBI:3173
물성
구조 계산 물성
- 극성 표면적
- 65.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 349
실험 및 물리화학적 성질
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]
물리화학적 성질
- 녹는점
- 97 · 97-99°
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 2 O: · H2O: 용해성50mg/mL
- 물리적 상태
- 고체
- 색상
- 하얀색
- 주요 응용
- 의약품(소분자)
- 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
화학적 성질
White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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%)
안전 데이터
- wgk
- WGK 3
- rtecs
- BO9450000
- 독성
- LD50 in mice (mg/kg): 400 orally; 250 i.m. (Goldenthal)
- HS 번호
- 2923900100
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 36
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
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.
응용 분야
용도Bretylium 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.
일반 설명Bretylium 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.
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