4-溴-3,4-二氢-2H-苯并[b]氧杂卓-5-酮 | 20426-78-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噁庚英
• 中文名称: 4-溴-3,4-二氢-2H-苯并[b]氧杂卓-5-酮
• 英文名称: 4-Brom-homochroman-5-on
• 英文别名: 4-Brom-5-oxo-1-benzoxepin；4-bromo-3,4-dihydro-1(2H)-benzoxepin-5-one；4-bromo-3,4-dihydro-2H-benzo[b]oxepin-5-one；4-Bromo-3,4-dihydro-2H-benzo[b]oxepin-5-one；4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
• CAS: 20426-78-2
• 化学式: C₁₀H₉BrO₂
• 分子量: 241.084
• InChiKey: JSTNDGPFXJMQPV-UHFFFAOYSA-N

物化性质

• 沸点：
  150 °C(Press: 2 Torr)
• 密度：
  1.546±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2932999099

反应信息

• 作为反应物：
  描述：

  4-溴-3,4-二氢-2H-苯并[b]氧杂卓-5-酮 在 氢氧化钾 、 sodium acetate 、 对甲苯磺酸 作用下， 以 甲醇 、 乙二醇 为溶剂， 反应 29.0h， 生成 chroman-4-carboxylic acid
  参考文献：
  名称：

  Lewis Acid-Promoted Favorskii-Type Ring Contraction of Some Cyclic α-Bromo Ketones and Their Acetals

  摘要：

  加热α-溴环烷基芳基酮2a-d与氯化锌在甲醇中反应，获得了中等到良好的产率的环收缩产物3a-d，具有gem-甲基碳甲氧基功能。相关的α-溴酮7a-c的醇醚，缺乏氯原子邻近的甲基，经过加热在质子溶剂中反应，获得了可接受产率的环收缩酯8a-c。对目前的环收缩反应程序的局限性进行了讨论。

  DOI：

  10.1055/s-1987-28079
• 作为产物：
  描述：

  4-苯氧基丁酸 在 氢溴酸 、 溴 作用下， 以 溶剂黄146 为溶剂， 生成 4-溴-3,4-二氢-2H-苯并[b]氧杂卓-5-酮
  参考文献：
  名称：

  Discovery of Lu AA33810: A highly selective and potent NPY5 antagonist with in vivo efficacy in a model of mood disorder

  摘要：

  The structure-activity relationship of a series of tricyclic-sulfonamide compounds 11-32 culminating in the discovery of N-[trans-4-(4,5-dihydro-3,6-dithia-1-aza-benzo[e]azulen-2-ylamino)-cyclohexylmethyl]- methanesulfonamide (15, Lu AA33810) is reported. Compound 15 was identified as a selective and high affinity NPY5 antagonist with good oral bioavailability in mice (42%) and rats (92%). Dose dependent inhibition of feeding was observed after i.c.v. injection of the selective NPY5 agonist ([cPP(1-7), NPY19-23, Ala(31), Aib(32), Gln(34)]-hPP). In addition, ip administration of Lu AA33810 (10 mg/kg) produced antidepressant-like effects in a rat model of chronic mild stress. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.124

文献信息

• BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE
  申请人：Do Steven

  公开号：US20090247567A1

  公开（公告）日：2009-10-01

  Benzopyran and benzoxepin compounds of Formulas I and II, and including stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, are useful for inhibiting lipid kinases including p110 alpha and other isoforms of PI3K, and for treating disorders such as cancer mediated by lipid kinases. Methods of using compounds of Formulas I and II for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  Benzopyran和benzoxePIn的化合物I和II的分子式，包括其立体异构体、几何异构体、互变异构体、溶剂合物、代谢物和药学上可接受的盐，可用于抑制脂质激酶，包括p110 alpha和PI3K的其他同系物，并用于治疗由脂质激酶介导的癌症等疾病。公开了使用分子式I和II的化合物在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗此类疾病或相关病理条件的方法。
• N-(呋喃酚甲醚-5-基)苯并吡喃-4-酰胺作为 杀菌剂的应用
  申请人：宁波工程学院

  公开号：CN104642314B

  公开（公告）日：2017-05-17

  本发明涉及化学结构式I、II或III所示的N‑(呋喃酚甲醚‑5‑基)苯并吡喃‑4‑酰胺在制备杀菌剂中的应用：其中，X1选自：氢，C1～C2烷基，C3～C4直链烷基或C3～C4支链烷基，C1～C2烷氧基，C3～C4直链烷氧基或C3～C4支链烷氧基；X2～X7选自：氢，C1～C2烷基，C3～C4直链烷基或C3～C4支链烷基。
• Nickel – Promoted Favorskii Type Rearrangement of Cyclic α-Bromoketones
  作者：Vishnu K. Tandon、Kunwar A. Singh、Anoop K. Awasthi、Hardesh K. Maurya、Sanjay K. Gautam

  DOI：10.3987/com-08-s(s)4

  日期：——

  Favorskii type rearrangement of cyclic α-bromo ketones 2 is promoted by NiCl 2 in refluxing methanol, giving the rearranged carboxylic acid ester 3 in excellent yields. The reaction of 4-bromo-2,3,4,5-tetrahydronaphth [2,1-b]oxepin-5-one (5) and its regioisomer 8 with NiCl 2 in MeOH resulted in Favorskii rearranged carboxylic acid esters 6 and 9 respectively.

  NiCl 2 在回流的甲醇中促进了环状 α-溴酮 2 的 Favorskii 型重排，从而以优异的收率得到重排的羧酸酯 3。4-bromo-2,3,4,5-tetrahydronaphth [2,1-b]oxepin-5-one (5) 及其区域异构体 8 与 NiCl 2 在 MeOH 中的反应导致 Favorskii 重排羧酸酯 6 和 9分别。
• Selective NPY (Y5) antagonists
  申请人：Marzabadi R. Mohammad

  公开号：US20050137240A1

  公开（公告）日：2005-06-23

  This invention is directed to bicyclic and tricyclic compounds which are selective antagonists for NPY (Y5) receptors. The invention provides a pharmaceutical composition comprising a therapeutically effective amount of a compound of the invention and a pharmaceutically acceptable carrier. This invention provides a pharmaceutical composition made by combining a therapeutically effective amount of a compound of this invention and a pharmaceutically acceptable carrier. The invention provides a process for making a pharmaceutical composition comprising combining a therapeutically effective amount of a compound of the invention and a pharmaceutically acceptable carrier. This invention further provides the use of a compound of the invention for the preparation of a pharmaceutical composition for treating an abnormality, wherein the abnormality is alleviated by decreasing the activity of a human Y5 receptor.

  本发明涉及选择性拮抗NPY（Y5）受体的双环和三环化合物。本发明提供一种制药组合物，包括本发明化合物的治疗有效量和药学上可接受的载体。本发明提供了一种由本发明化合物的治疗有效量和药学上可接受的载体组合而成的制药组合物。本发明还提供了制备制药组合物的方法，包括将本发明化合物的治疗有效量和药学上可接受的载体组合。本发明进一步提供了使用本发明化合物制备用于治疗异常状态的制药组合物，其中减少人类Y5受体活性可缓解该异常状态。
• Selective NPY (Y5) antagonists (tricyclics)
  申请人：Synaptic Pharmaceutical Corporation

  公开号：US06225330B1

  公开（公告）日：2001-05-01

  This invention is directed to tricyclic compounds which are selective antagonists for NPY (Y5) receptors. The invention provides a pharmaceutical composition comprising a therapeutically effective amount of the compound of the invention and a pharmaceutically acceptable carrier. This invention provides a pharmaceutical composition made by combining a therapeutically effective amount of the compound of this invention and a pharmaceutically acceptable carrier. This invention further provides a process for making a pharmaceutical composition comprising combining a therapeutically effective amount of the compound of the invention and a pharmaceutically acceptable carrier.

  本发明涉及三环化合物，它们是选择性NPY（Y5）受体拮抗剂。本发明提供了一种药物组合物，包括本发明化合物的治疗有效量和药用可接受载体。本发明提供了一种由本发明化合物的治疗有效量和药用可接受载体组合而成的药物组合物。本发明还提供了一种制备药物组合物的方法，包括将本发明化合物的治疗有效量和药用可接受载体组合。