(2S)-2-pyridin-4-ylbut-3-yn-2-ol | 1310922-43-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (2S)-2-pyridin-4-ylbut-3-yn-2-ol
• CAS: 1310922-43-0
• 化学式: C₉H₉NO
• 分子量: 147.177
• InChiKey: GIKFFPUADUSNMF-VIFPVBQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  33.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  (R,S)-2-(pyridin-4-yl)but-3-yn-2-yl acetate 在 EstEH₁₁₂ esterase 、 水 作用下， 反应 4.0h， 生成 、 (2R)-2-pyridin-4-ylbut-3-yn-2-ol 、 (2S)-2-pyridin-4-ylbut-3-yn-2-ol 、 [(2R)-2-pyridin-4-ylbut-3-yn-2-yl] acetate
  参考文献：
  名称：

  Characterization of a novel esterase isolated from intertidal flat metagenome and its tertiary alcohols synthesis

  摘要：

  A gene coding for an esterase (EstEH112) was isolated from metagenome originated from Korean intertidal flat sediment. The putative esterase gene encoded a 340 amino acids protein with characteristic residues of lipolytic enzymes such as a conserved pentapeptide (GXSXG), the typical catalytic S-D-H triad, and a GGG(A)X-motif in the oxyanion hole near the active site similar to the hormone sensitive lipase (HSL) family. p-Nitrophenyl butyrate was the best substrate for the enzyme among the other p-nitrophenyl esters investigated. The apparent optimal temperature and pH for EstEH112 was 35 C and at pH 8.0, respectively. EstEH112 efficiently catalyzed the hydrolysis of various large tertiary alcohol esters. These characteristics of EstEH112 make it a potential candidate for application in biocatalysis. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcatb.2012.04.015