(2E)-but-2-enedioic acid; [2-hydroxy-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propyl](propan-2-yl)amine

• ChemBase编号: 44447
• 分子式: C22H35NO8
• 平均质量: 441.5152
• 单一同位素质量: 441.23626709
• SMILES: c1c(ccc(c1)COCCOC(C)C)OCC(CNC(C)C)O.C(=O)(/C=C/C(=O)O)O
• Canonical SMILES: OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C18H31NO4.C4H4O4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: RZPZLFIUFMNCLY-WLHGVMLRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-but-2-enedioic acid; [2-hydroxy-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propyl](propan-2-yl)amine
• IUPAC传统名: bisoprolol; fumaric acid
• 别名: 1-[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol, Concor, Detensiel, Emcor, Euradial, Isoten, Monocor, Soprol, Zebeta,; Bisoprolol Hemifumarate; Bisoprolol fumarate; Zebeta

登记号

• CAS号: 104344-23-2
• MDL号: MFCD00673957
• PubChem SID: 162049210
• PubChem CID: 6917733

理论计算性质

• Acid pKa: 14.087972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9968284
• LogD (pH = 7.4): -0.0288353
• Log P: 2.1964033
• 摩尔折射率: 92.1535 cm^3
• 极化性: 36.626534 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chlorofrom; Ethanol; Methanol
• 外观: White Solid
• 熔点: 100-103°C; 99-101°C

安全信息

• 保存条件: -20°C; Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

药理学性质

• 作用靶点: Adrenergic receptors

产品相关信息

• 纯度: >95%
• 成盐信息: Fumarate

详细说明

Selleck Chemicals - S1206

Research Area: Cardiovascular Disease
Biological Activity:
Bisoprolol is a beta-adrenoceptor blocking drug (beta-blocker). More specifically, it is a selective type β1 adrenergic receptor blocker. Bisoprolol can be used to treat cardiovascular diseases such as hypertension, coronary heart disease, arrhythmias, is chemic heart diseases and treatment of myocardial infarction after the acute event. [1]

Toronto Research Chemicals - B510500

A selective α-adrenergic blocker. Used as an antihypertensive.

参考文献

• http://en.wikipedia.org/wiki/Bisoprolol
• Tattersfield, A.E., et al.: Brit. J. Clin. Pharmacol., 18, 343 (1984)
• Kohli, R.S., et al.: Eur. Heart J., 6, 845 (1984)
• Zachariah, P.K., et al.: Clin. Ther., 15, 779 (1984)