7-O-Hexylcoumarin | 71783-02-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 7-O-Hexylcoumarin
• 英文别名: 7-Hexoxychromen-2-one
• CAS: 71783-02-3
• 化学式: C₁₅H₁₈O₃
• 分子量: 246.306
• InChiKey: HYKWMZVCUBUWMM-UHFFFAOYSA-N

物化性质

• 沸点：
  392.0±37.0 °C(Predicted)
• 密度：
  1.101±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

ADMET

代谢

Schembl14329530 已知的人类代谢物包括7-[(3-羟基己基)氧基]香豆素、7-[(4-羟基己基)氧基]香豆素和7-[(5-羟基己基)氧基]香豆素。

Schembl14329530 has known human metabolites that include 7-[(3-Hydroxyhexyl)oxy]coumarin, 7-[(4-Hydroxyhexyl)oxy]coumarin, and 7-[(5-Hydroxyhexyl)oxy]coumarin.

来源:NORMAN Suspect List Exchange

反应信息

• 作为反应物：
  描述：

  7-O-Hexylcoumarin 以 氘代氯仿 为溶剂， 反应 45.0h， 以75%的产率得到(6aS,6bR,12aS,12bR)-3,9-Bis-hexyloxy-6a,6b,12a,12b-tetrahydro-5,11-dioxa-dibenzo[a,b]biphenylene-6,12-dione
  参考文献：
  名称：

  Photodimerization of coumarins in micelles: limitations of alignment effect

  摘要：

  DOI：

  10.1021/jo00159a016
• 作为产物：
  描述：

  7-羟基香豆素 、 溴己烷 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 30.0h， 以60%的产率得到7-O-Hexylcoumarin
  参考文献：
  名称：

  Photodimerization of coumarins in micelles: limitations of alignment effect

  摘要：

  DOI：

  10.1021/jo00159a016

文献信息

• Novel Insect-Repellent Coumarin Derivatives, Syntheses, and Methods of Use
  申请人：Delaveau Jean

  公开号：US20120329832A1

  公开（公告）日：2012-12-27

  This invention relates to novel coumarin derivative, formulations comprising same, and to methods of making and using these compounds and formulations, which are useful as repellents against insects and/or pests. The compounds also prevent illness and disease caused by insect/pest-borne vectors, and provide safer, more effective alternatives to existing repellents.

  本发明涉及新型香豆素衍生物、包含该衍生物的配方，以及制备和使用这些化合物和配方的方法，这些化合物和配方可作为驱虫剂防止昆虫和/或害虫。这些化合物还可以预防因昆虫/害虫传播的疾病和疾病，并提供比现有驱虫剂更安全、更有效的替代品。
• Indirect modeling of new repellent molecules active against insects, acarids, and other arthropods
  申请人：Delaveau Jean

  公开号：US20130079394A1

  公开（公告）日：2013-03-28

  This invention relates to novel coumarin derivatives, formulations comprising same, and to methods of making and using these compounds and formulations, which are useful as repellents against insects and/or pests. The compounds also prevent illness and disease caused by insect/pest-borne vectors, and provide safer, more effective alternatives to existing repellents. This invention also relates to novel methods for modeling and/or predicting the repellency of unknown compounds.
• [EN] NOVEL INSECT-REPELLENT COUMARIN DERIVATIVES, SYNTHESES, AND METHODS OF USE<br/>[FR] DÉRIVÉS INSECTIFUGES INÉDITS DE COUMARINE, LEUR SYNTHÈSE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：MERIAL LTD

  公开号：WO2013003168A1

  公开（公告）日：2013-01-03

  This invention relates to novel coumarin derivative, formulations comprising same, and to methods of making and using these compounds and formulations, which are useful as repellents against insects and/or pests. The compounds also prevent illness and disease caused by insect/pest-borne vectors, and provide safer, more effective alternatives to existing repellents.
• [EN] INDIRECT MODELING OF NEW REPELLENT MOLECULES ACTIVE AGAINST INSECTS, ACARIDS, AND OTHER ARTHROPODS<br/>[FR] MODÉLISATION INDIRECTE DE MOLÉCULES RÉPULSIVES INÉDITES ACTIVES CONTRE LES INSECTES, LES ACARIENS ET AUTRES ARTHROPODES
  申请人：MERIAL LTD

  公开号：WO2013044118A2

  公开（公告）日：2013-03-28

  This invention relates to novel coumarin derivatives, formulations comprising same, and to methods of making and using these compounds and formulations, which are useful as repellents against insects and/or pests. The compounds also prevent illness and disease caused by insect/pest-borne vectors, and provide safer, more effective alternatives to existing repellents. This invention also relates to novel methods for modeling and/or predicting the repeilency of unknown compounds.