2-butyloxy-1-chloro-3-phenoxypropan | 140630-44-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-butyloxy-1-chloro-3-phenoxypropan
• 英文别名: [(2R)-1-chloro-3-phenoxypropan-2-yl] butanoate
• CAS: 140630-44-0
• 化学式: C₁₃H₁₇ClO₃
• 分子量: 256.729
• InChiKey: FKPBZJOMPHLVPE-LBPRGKRZSA-N

物化性质

• 沸点：
  356.3±22.0 °C(Predicted)
• 密度：
  1.127±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  17
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (2-chloro-2'-phenoxy)propylbutyrate 生成 2-butyloxy-1-chloro-3-phenoxypropan
  参考文献：
  名称：

  Enzyme assisted preparation of enantiomerically pure β-adrenergic blockers I. A facile screening method for suitable biocatalysts

  摘要：

  The enantioselective preparation of potential precursors for beta-adrenergic blockers was studied by enzymatic hydrolysis of the corresponding ester derivatives. Based on the facile separation of both substrates and products by HPLC on a chiral support a convenient screening method was developed for a rapid evaluation of the best suited esterhydrolase.

  DOI：

  10.1016/s0957-4166(00)80190-1

文献信息

• Immobilization does not influence the enantioselectivity of CAL-B catalyzed kinetic resolution of secondary alcohols
  作者：Elisabeth Egholm Jacobsen、Liv Siri Andresen、Thorleif Anthonsen

  DOI：10.1016/j.tetasy.2004.11.081

  日期：2005.2

  Decreasing enantioselectivity (E-value) by increasing conversion has been observed in transesterification reactions of secondary alcohols catalyzed by a pure protein formulation of lipase B from Candida antarctica (Novozym 525 F). Addition of a range of enantiopure alcohols caused a temporary increase in selectivity of the transesterification reaction of 3-chloro-1-phenoxy-2-propanol with vinyl butanoate. The corresponding immobilized lipase B, (Novozym 435) showed a similar relationship between the E-value and degree of conversion. (C) 2004 Elsevier Ltd. All rights reserved.