[(2-bromophenyl)methyl](ethyl)dimethylazanium 4-methylbenzene-1-sulfonate

• ChemBase编号: 153511
• 分子式: C18H24BrNO3S
• 平均质量: 414.35706
• 单一同位素质量: 413.06602663
• SMILES: CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CC[N+](Cc1ccccc1Br)(C)C
• InChI: 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

名称和登记号

名称

• IUPAC标准名: [(2-bromophenyl)methyl](ethyl)dimethylazanium 4-methylbenzene-1-sulfonate
• IUPAC传统名: bretylium tosylate
• 别名: 2-Bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-Methylbenzenesulfonate; ASL 603; Bretylan; Bretylate; Bretylium p-Toluenesulfonate; Bretylium Tosilate; Bretylol; Darenthin; N-Ethyl-N-(o-bromobenzyl)-N,N-dimethylammonium Tosylate; NSC 62164; Ornid; Bretylium Tosylate; (o-Bromobenzyl)ethyldimethylammonium p-toluenesulfonate; Bretylium tosylate; N-(2-Bromobenzyl)-N,N-dimethylethanaminium 4-methylbenzenesulfonate

登记号

• CAS号: 61-75-6
• EC号: 200-516-8
• MDL号: MFCD00038731
• PubChem SID: 162247650
• PubChem CID: 6100

理论计算性质

• Acid pKa: 17.582369
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -1.1221335
• LogD (pH = 7.4): -1.1221335
• Log P: -1.1221335
• 摩尔折射率: 72.8857 cm^3
• 极化性: 23.680477 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL
• 外观: white powder

安全信息

• RTECS编号: BO9450000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 36

产品相关信息

• 纯度: >99% (TLC); 95+%
• Empirical Formula (Hill Notation): C18H24BrNO3S

详细说明

Sigma Aldrich - B8406

Biochem/physiol Actions
Bretylium tosylate has a biphasic response, initially inducing norepinephrine release followed by sympathetic ganglionic blockade; class III antiarrhythmic agent; competitive inhibitor of acetylcholinesterase.

Toronto Research Chemicals - B677370

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.

参考文献

• Kuntzman, R., et al.: Clin. Pharmacol. Ther., 11, 829 (1970)
• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1970)
• Carter, J.E., et al.: Anal. Profiles Drug Subs., 9, 71 (1970)