2,3-dihydro-2,2-dimethyl-1,4-benzoxazepin-5(4H)-one | 144537-21-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 2,3-dihydro-2,2-dimethyl-1,4-benzoxazepin-5(4H)-one
• 英文别名: 2,2-dimethyl-3,4-dihydro-2H-benzo[f][1,4]oxazepin-5-one；2,2-dimethyl-3,4-dihydro-1,4-benzoxazepin-5-one
• CAS: 144537-21-3
• 化学式: C₁₁H₁₃NO₂
• 分子量: 191.23
• InChiKey: CZJOWQDUADJYAV-UHFFFAOYSA-N

物化性质

• 沸点：
  381.5±22.0 °C(Predicted)
• 密度：
  1.086±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,3-dihydro-2,2-dimethyl-1,4-benzoxazepin-5(4H)-one 在 五氯化磷 、 三氯氧磷 作用下， 反应 5.5h， 生成 5-chloro-2,2-dimethyl-2,3-dihydro-benzo[f] [1,4]oxazepine
  参考文献：
  名称：

  NITROGENATED HETEROCYCLIC DERIVATIVE, AND AGRICULTURAL OR HORTICULTURAL BACTERICIDAL AGENT

  摘要：

  公开号：

  EP2314583B1
• 作为产物：
  描述：

  2,2-二甲基-苯并二氢吡喃-4-酮 在 sodium azide 、 硫酸 作用下， 以 溶剂黄146 为溶剂， 反应 3.0h， 以57%的产率得到2,3-dihydro-2,2-dimethyl-1,4-benzoxazepin-5(4H)-one
  参考文献：
  名称：

  Synthesis of 2,2-Dimethylbenzoxazepinones by the Schmidt Reaction of 2,2-Dimethyl-4-chromanones

  摘要：

  2,3-Dihydro-2,2-dimethyl-1,4-benzoxazepin-5(4H)-ones and 2,3-dihydro-2,2-dimethyl-1,5-benzoxazepin-4(5H)-ones have been synthesized by the Schmidt reaction of 2,2-dimethyl-4-chromanones. 2,2-Dimethylbenzoxazepinthiones have been prepared by the reaction of 2,2-dimethylbenzoxazepinones with Lawesson's Reagent.

  DOI：

  10.3987/com-92-5978

文献信息

• NITROGEN-CONTAINING HETEROCYCLIC DERIVATIVE AND FUNGICIDE FOR AGRICULTURAL AND HORTICULTURAL USE
  申请人：Mitani Akira

  公开号：US20110136782A1

  公开（公告）日：2011-06-09

  The present invention provides a nitrogen-containing heterocyclic compound represented by formula (I) and salt thereof (wherein, R 1 to R 6 each independently represents a hydrogen atom, unsubstituted or substituted C1-20 alkyl group and the like, R 1 and R 2 , R 3 and R 4 , or R 5 and R 6 may together form an unsubstituted or substituted 5- to 8-membered ring, A-B, in which A represents a carbon atom and B represents a nitrogen atom, represents the formula: C═N and the like, Y represents an oxygen atom and the like, X and X′ each independently represent an unsubstituted or substituted C1-20 alkyl group and the like, m represents an integer of 0 to 2, and n represents an integer of 0 to 4), and a fungicide for agricultural and horticultural use that contains at least one of these compounds as an active ingredient thereof, demonstrates reliable effects and can be used safely. The present invention further provides a boronic acid derivative that is a production intermediate of the aforementioned compounds, and a production method thereof.

  本发明提供了一种含氮杂环化合物及其盐，其化学式为(I)，其中，R1至R6各自独立地表示氢原子，未取代或取代的C1-20烷基等，R1和R2、R3和R4，或R5和R6可以共同形成未取代或取代的5-至8元环A-B，其中A表示碳原子，B表示氮原子，表示C═N等，Y表示氧原子等，X和X'各自独立地表示未取代或取代的C1-20烷基等，m表示0至2的整数，n表示0至4的整数。本发明还提供了一种杀菌剂，用于农业和园艺，其含有至少其中一种化合物作为其活性成分，具有可靠的效果并可以安全使用。本发明还提供了一种硼酸衍生物，它是上述化合物的生产中间体，以及其生产方法。
• Nitrogen-containing heterocyclic derivative and fungicide for agricultural and horticultural use
  申请人：Mitani Akira

  公开号：US08557738B2

  公开（公告）日：2013-10-15

  The present invention provides a nitrogen-containing heterocyclic compound represented by formula (I) and salt thereof (wherein, R1 to R6 each independently represents a hydrogen atom, unsubstituted or substituted C1-20 alkyl group and the like, R1 and R2, R3 and R4, or R5 and R6 may together form an unsubstituted or substituted 5- to 8-membered ring, A-B, in which A represents a carbon atom and B represents a nitrogen atom, represents the formula: C═N and the like, Y represents an oxygen atom and the like, X and X′ each independently represent an unsubstituted or substituted C1-20 alkyl group and the like, m represents an integer of 0 to 2, and n represents an integer of 0 to 4), and a fungicide for agricultural and horticultural use that contains at least one of these compounds as an active ingredient thereof, demonstrates reliable effects and can be used safely. The present invention further provides a boronic acid derivative that is a production intermediate of the aforementioned compounds, and a production method thereof.

  本发明提供了一种含氮杂环化合物，其化学式为（I），以及其盐（其中，R1至R6各自独立地表示氢原子，未取代或取代的C1-20烷基等，R1和R2、R3和R4或R5和R6可以共同形成未取代或取代的5-至8元环A-B，其中A表示碳原子，B表示氮原子，表示公式：C═N等，Y表示氧原子等，X和X'各自独立地表示未取代或取代的C1-20烷基等，m表示0到2的整数，n表示0到4的整数），以及一种农业和园艺用杀菌剂，其至少包含其中一种化合物作为其活性成分，表现出可靠的效果并可安全使用。本发明还提供了一种硼酸衍生物，该衍生物是上述化合物的生产中间体及其生产方法。
• US8557738B2
  申请人：——

  公开号：US8557738B2

  公开（公告）日：2013-10-15
• [EN] BICYCLIC COMPOUND AND USE THEREOF<br/>[FR] COMPOSÉ BICYCLIQUE ET SON UTILISATION<br/>[KO] 바이사이클릭 화합물 및 이의 용도
  申请人：SK BIOPHARMACEUTICALS CO LTD

  公开号：WO2021066578A1

  公开（公告）日：2021-04-08

  본 발명은 6-7 바이사이클릭 고리를 포함하는 화합물 유도체 및 이의 용도에 관한 것으로, 본 발명에 따른 화합물은 protein arginine methyltransferases 5(PRMT5) 억제제로 작동하여 PRMT5에 의해 유발되는 질환의 예방 또는 치료에 유용하게 사용될 수 있다.
• NITROGENATED HETEROCYCLIC DERIVATIVE, AND AGRICULTURAL OR HORTICULTURAL BACTERICIDAL AGENT
  申请人：Nippon Soda Co., Ltd.

  公开号：EP2314583B1

  公开（公告）日：2015-02-25