Methoxyisopropyl acetate, (R)- | 335203-11-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Methoxyisopropyl acetate, (R)-
• 英文别名: [(2R)-1-methoxypropan-2-yl] acetate
• CAS: 335203-11-7
• 化学式: C₆H₁₂O₃
• 分子量: 132.159
• InChiKey: LLHKCFNBLRBOGN-RXMQYKEDSA-N

物化性质

• 沸点：
  154.8±13.0 °C(Predicted)
• 密度：
  0.959±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 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：

  乙酸乙烯酯 、 丙二醇甲醚 在 family VIII carboxylesterase EstCE₁ 作用下， 以 aq. phosphate buffer 为溶剂， 以93.3%的产率得到
  参考文献：
  名称：

  作为高效酰基转移酶的家族 VIII 羧酸酯酶的发现和设计

  摘要：

  混杂的酰基转移酶活性是某些水解酶优先催化酰基转移而不是水解的能力，即使在大量水中也是如此。然而，对映选择性差、转移效率低、产物水解显着以及底物范围有限等缺点使其应用存在相当大的缺陷。通过对几种水解酶进行基于活性的筛选，我们鉴定出第八家族羧酸酯酶 EstCE1 是一种前所未有的高效酰基转移酶。EstCE1 催化水中胺的不可逆酰胺化和氨甲酰化，从而能够从 4-氯苯甲酸甲酯和 4-(2-氨基乙基)吗啉合成药物吗氯贝胺（转化率约 20%）。我们解析了 EstCE1 的晶体结构，详细的结构功能分析揭示了一个对混杂酰基转移酶活性很重要的三氨基酸基序。将该基序引入没有乙酰转移酶活性的酯酶中，将“水解酶”转化为“酰基转移酶”。

  DOI：

  10.1002/anie.202014169

文献信息

• Enzymatic resolution of propylene glycol alkyl (or aryl) ethers and ether acetates
  申请人：Resnick M Sol

  公开号：US20050026260A1

  公开（公告）日：2005-02-03

  Glycol ether acetates, and in particular propylene glycol alkyl (or aryl) ether acetates, can be resolved enzymatically by enantioselective hydrolysis with a hydrolase at high concentrations of substrates; in some embodiments, the hydrolase is a lipase. Glycol ethers, and in particular propylene glycol alkyl (or aryl) ethers, can be resolved enzymatically by enantioselective transesterification with a hydrolase, in the presence of an acyl donor, at high concentrations of substrates; in some embodiments, the hydrolase is a lipase.

  乙二醇醚醋酸酯，特别是丙二醇烷基（或芳基）醚醋酸酯，可以在高底物浓度下通过手性选择性水解酶酶解分离; 在某些实施方案中，水解酶是脂肪酶。乙二醇醚，特别是丙二醇烷基（或芳基）醚，在存在酰基供体的情况下，可以在高底物浓度下通过手性选择性水解酶酶解分离; 在某些实施方案中，水解酶是脂肪酶。
• Rapid screening of hydrolases for the enantioselective conversion of ‘difficult-to-resolve’ substrates
  作者：Markus Baumann、Bernhard H Hauer、Uwe T Bornscheuer

  DOI：10.1016/s0957-4166(00)00465-1

  日期：2000.12

  Hydrolases showing high enantio selectivity towards three racemic alcohols ( 1-methoxy-2-propanol, 3-hydroxy-tetrahydrofuran, 3-butyn-2-ol) and pantolactone were identified by a step-wise screening procedure. Initially, those biocatalysts, which exhibited hydrolytic activity towards the corresponding acetates or butyrates, were selected out of >100 enzymes. Here, rapid screening was performed in a pH-indicator-based format in microtiter plates. Subsequently, enantioselectivity of active hydrolases was determined in small scale reactions (similar to1 mg substrate per reaction) by means of gas chromatography using chiral columns. Enzymes exhibiting highest enantioselectivities were then chosen for preparative scale resolution. Using this strategy, at least one suitable hydrolase was found for 3 out of the 4 model compounds examined, allowing efficient kinetic resolution. Moreover, in all cases enantiocomplementary enzymes were identified thus enabling access to both enantiomers of all substrates. (C) 2001 Elsevier Science Ltd. All rights reserved.
• ENZYMATIC RESOLUTION OF PROPYLENE GLYCOL ALKYL (OR ARYL) ETHERS AND ETHER ACETATES
  申请人：Dr. Reddy's Laboratories (EU) Limited

  公开号：EP1490501B1

  公开（公告）日：2010-05-26
• BLOCK CO-POLYMER
  申请人：BYK-Chemie GmbH

  公开号：EP3710542B1

  公开（公告）日：2022-01-05
• US7264960B2
  申请人：——

  公开号：US7264960B2

  公开（公告）日：2007-09-04