(R)-盐酸贝伐洛尔 | 152510-36-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (R)-盐酸贝伐洛尔
• 英文名称: 1-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-3-(3-methylphenoxy)-2-propanol hydrochloride
• 英文别名: bevantolol hydrochloride；(R)-1-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-3-(3-methylphenoxy)-2-propanol hydrochloride；(R)-bevantolol hydrochloride；Bevantolol hydrochloride, (R)-；(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
• CAS: 152510-36-6
• 化学式: C₂₀H₂₇NO₄*ClH
• 分子量: 381.9
• InChiKey: FJTKCFSPYUMXJB-UNTBIKODSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.44
• 重原子数：
  26
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  64.5
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3,4-二甲氧基苯乙胺 、 (R)-1,2-epoxy-3-(3-methylphenoxy)propane 在 盐酸 作用下， 以 乙醇 、 乙酸乙酯 为溶剂， 生成 (R)-盐酸贝伐洛尔
  参考文献：
  名称：

  The effective direct resolution procedure for the chiral drug bevantolol hydrochloride

  摘要：

  The solubility of the chiral drug bevantolol hydrochloridel in water and the azeotropic mixture ethanol water has been investigated. It was found that rac-1 meets the requirements of Meyerhoffer's rule, so it was possible to reduce the ternary diagram, describing the solubility of 1, to a pseudo binary form, which facilitates the analysis of crystallization processes caused by temperature changes. On this basis, the effective and robust resolution procedure of racemic bevantolol hydrochloride by a preferential crystallization approach has been realized successfully. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2016.03.012

文献信息

• One more chiral drug prone to spontaneous resolution: Binary phase diagram, absolute configuration, and crystal packing of bevantolol hydrochloride
  作者：Zemfira A. Bredikhina、Dmitry V. Zakharychev、Aidar T. Gubaidullin、Alexander A. Bredikhin

  DOI：10.1016/j.molstruc.2009.07.032

  日期：2009.11

  Spontaneous resolution of cardioselective beta(1)-adrenergic blocker bevantolol hydrochloride 1 center dot HCl was established by IR spectroscopy, differential scanning calorimetry, and by single crystal X-ray analysis both for enantiopure and racemic samples. The absolute configuration of 1 center dot HCl was evaluated through Flack parameter method. The molecular structure and crystal packing details were evaluated; the symmetry independent fragment of the P1 unit cell consists of two molecules which have almost identical spatial arrangement, but differ sufficiently in the nature of nitrogen atoms: quaternary form in one case and free amine form in the other. (C) 2009 Elsevier B. V. All rights reserved.