3-(Nitromethyl)isochroman | 256229-11-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 3-(Nitromethyl)isochroman
• 英文别名: 3-(nitromethyl)-3,4-dihydro-1H-isochromene
• CAS: 256229-11-5
• 化学式: C₁₀H₁₁NO₃
• 分子量: 193.202
• InChiKey: UDDWQYYIPTYYQI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  55
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2932999099

反应信息

• 作为反应物：
  描述：

  3-(Nitromethyl)isochroman 在 palladium on activated charcoal 氢气 、 N-甲基吡啶-4-羰甲醛苯磺酸盐 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.25h， 生成 Isochroman-3-carbaldehyde
  参考文献：
  名称：

  Almond oxynitrilase-catalyzed transformation of aldehydes is strongly influenced by naphthyl and alkoxy substituents

  摘要：

  Different alpha- and beta-substituted aldehydes have been submitted to the catalytic action of almond oxynitrilase (PaHNL), in order to explore the influence of a stereocenter already present in the substrate on the selectivity of this enzyme.(1) The results indicate that naphthyl and alkoxy substituents in the alpha- and also in the beta-position to the aldehyde group significantly influence the stereochemical outcome of the PaHNL-catalyzed transformation. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(99)00427-9
• 作为产物：
  描述：

  3-异色酮 在 lithium aluminium tetrahydride 、 正丁胺 作用下， 以 四氢呋喃 为溶剂， 反应 7.0h， 生成 3-(Nitromethyl)isochroman
  参考文献：
  名称：

  Almond oxynitrilase-catalyzed transformation of aldehydes is strongly influenced by naphthyl and alkoxy substituents

  摘要：

  Different alpha- and beta-substituted aldehydes have been submitted to the catalytic action of almond oxynitrilase (PaHNL), in order to explore the influence of a stereocenter already present in the substrate on the selectivity of this enzyme.(1) The results indicate that naphthyl and alkoxy substituents in the alpha- and also in the beta-position to the aldehyde group significantly influence the stereochemical outcome of the PaHNL-catalyzed transformation. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(99)00427-9

文献信息

• Almond oxynitrilase-catalyzed transformation of aldehydes is strongly influenced by naphthyl and alkoxy substituents
  作者：Gabriella Roda、Sergio Riva、Bruno Danieli

  DOI：10.1016/s0957-4166(99)00427-9

  日期：1999.10

  Different alpha- and beta-substituted aldehydes have been submitted to the catalytic action of almond oxynitrilase (PaHNL), in order to explore the influence of a stereocenter already present in the substrate on the selectivity of this enzyme.(1) The results indicate that naphthyl and alkoxy substituents in the alpha- and also in the beta-position to the aldehyde group significantly influence the stereochemical outcome of the PaHNL-catalyzed transformation. (C) 1999 Elsevier Science Ltd. All rights reserved.