2-(2-chloroethyl)-2,3-dihydro-4-methylpyrido[3,4-f][1,4]oxazepin-5(4H)-one | 91833-21-5

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 2-(2-chloroethyl)-2,3-dihydro-4-methylpyrido[3,4-f][1,4]oxazepin-5(4H)-one
• 英文别名: 2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[3,4-f][1,4]oxazepin-5-one
• CAS: 91833-21-5
• 化学式: C₁₁H₁₃ClN₂O₂
• 分子量: 240.689
• InChiKey: JJINXQAMGMGNNJ-UHFFFAOYSA-N

物化性质

• 沸点：
  419.1±40.0 °C(Predicted)
• 密度：
  1.235±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(2-chloroethyl)-2,3-dihydro-4-methylpyrido[3,4-f][1,4]oxazepin-5(4H)-one 在 草酸 作用下， 以 氯仿 、 二甲胺 为溶剂， 生成 2-[2-(Dimethylamino)ethyl]-2,3-dihydro-4-methylpyrido[3,4-f][1,4]oxazepin-5(4H)-one oxalate hydrate
  参考文献：
  名称：

  Fused aromatic oxazepinones, thiazepinones, diazepinones and sulfur

  摘要：

  本发明涉及具有以下通式结构的化合物：##STR1## 其中：A代表具有两个碳原子与噁嗪、噻嗪或二嗪部分相互连接的芳香或杂环环，该环选自苯、萘、喹啉、吡啶的任一四个位置中的任何一个，这些环任选地被一个或两个Y基团取代，Y基团选自卤素、低级烷基、低级烷氧基、二低级烷基氨基、硝基、氨基、低级酰基氨基、三氟甲基、苯基或被一个至三个Y'基团取代的苯基，Y'基团选自卤素、低级烷基、低级烷氧基、二低级烷基氨基、硝基、氨基、低级酰基氨基或三氟甲基，E选自氧、硫或##STR2## B选自低级烷基、环烷基或苯基-低级烷基，其中苯基任选地被一个或两个选自卤素、低级烷基、低级烷氧基、硝基或三氟甲基的基团取代，N为1或2，R.sup.4和R.sup.5选自氢或低级烷基（1-5C），X为选自氯、溴、氰基或1-邻苯二甲酰亚胺的卤素，其光学异构体及其酸加成盐。这些化合物是有价值的中间体，用于制备具有抗组胺活性的化合物。

  公开号：

  US04812565A1
• 作为产物：
  描述：

  4-氯烟酸 生成 2-(2-chloroethyl)-2,3-dihydro-4-methylpyrido[3,4-f][1,4]oxazepin-5(4H)-one
  参考文献：
  名称：

  摘要：

  DOI：

文献信息

• Intermediates useful in the preparation of fused aromatic oxazepinones,
  申请人：A. H. Robins Company, Inc.

  公开号：US04727152A1

  公开（公告）日：1988-02-23

  Chemical intermediates having the formula: ##STR1## wherein A represents an aromatic or heterocyclic ring system selected from benzene, a naphthalene, a quinoline or a pyridine in any of its four positions, any of the rings systems are optionally substituted by one or two Y radicals selected from the group consisting of halo, loweralkyl, loweralkoxy, diloweralkylamino, nitro or trifluoromethyl; R is selected from the group consisting of loweralkyl, cycloalkyl or phenylloweralkyl wherein phenyl is optionally substituted by one or two radicals selected from halo, loweralkyl, loweralkoxy, nitro or trifluoromethyl; R.sup.4 and R.sup.5 are selected from hydrogen or loweralkyl; n is 1 or 2; X is selected from chlorine, bromine, or fluorine and E is selected from sulfur, oxygen or ##STR2## and chemical intermediates having the formula: ##STR3## wherein A, R, R.sup.4, R.sup.5, E and n are as defined above and Q is selected from the group consisting of ##STR4## wherein R.sup.3 is hydrogen, an acid neutralizing ion or an esterifying radical; with the proviso that when n is 2 and E is oxygen, A is other than phenyl or substituted phenyl. These chemical intermediates are useful in the preparation of oxazepinones, thiazepinones and diazepinones which exhibit antihistaminic activity.

  化学中间体的化学式为：##STR1## 其中A代表苯、萘、喹啉或吡啶中的任意一个芳香或杂环环系，在任何四个位置上选择，任何一个环系都可以选择由卤、低烷基、低烷氧基、二低烷基氨基、硝基或三氟甲基中的一个或两个Y基团取代；R选自低烷基、环烷基或苯基低烷基，其中苯基可以选择由卤、低烷基、低烷氧基、硝基或三氟甲基中的一个或两个基团取代；R.sup.4和R.sup.5选自氢或低烷基；n为1或2；X选择氯、溴或氟，E选择硫、氧或##STR2## 化学中间体的化学式为：##STR3## 其中A、R、R.sup.4、R.sup.5、E和n的定义如上所述，Q选择##STR4## 其中R.sup.3为氢、酸中和离子或酯化基团；但当n为2且E为氧时，A不是苯或取代苯。这些化学中间体在制备具有抗组胺活性的噁唑烷酮、噻唑烷酮和二嗪烷酮方面非常有用。
• Certain 2,5 and 2,5,6-di- and tri-substituted nicotinic acid
  申请人：A. H. Robins Company, Incorporated

  公开号：US04810795A1

  公开（公告）日：1989-03-07

  Aromatic azepinones and thiones having the formula ##STR1## wherein; A is benzene, naphthalene, quinoline or pyridine; B is oxygen or sulfur; ##STR2## E is oxygen, sulfur or n is 1, 2 or 3; Z is an amino or a heterocyclic nitrogen-containing radical; R is hydrogen, loweralkyl, cycloalkyl or phenyl-loweralkyl; Y is halo, loweralkyl, loweralkoxy, diloweralkylamino, nitro, amino, loweracetylamino, trifluoromethyl, phenyl or phenyl substituted by one to three Y' radicals selected from halo, loweralkyl, loweralkoxy, diloweralkylamino, nitro, amino, loweracylamino or trifluoromethyl; and having antihistaminic utility, a process for the preparation thereof and chemical intermediates therefor are disclosed.

  公开了具有以下公式的芳香族氮杂七元酮和硫酮：##STR1## 其中；A为苯，萘，喹啉或吡啶；B为氧或硫；##STR2## E为氧，硫或n为1、2或3；Z为氨基或含氮杂环的杂环基；R为氢，低烷基，环烷基或苯基-低烷基；Y为卤素，低烷基，低烷氧基，二低烷基氨基，硝基，氨基，低乙酰氨基，三氟甲基，苯基或由一到三个Y'基选择的卤素，低烷基，低烷氧基，二低烷基氨基，硝基，氨基，低乙酰氨基或三氟甲基取代的苯基；具有抗组胺作用，公开了其制备方法和化学中间体。
• Benzo- and pyrido-1,4-oxazepin-5-ones and -thiones: synthesis and structure-activity relationships of a new series of H1-antihistamines
  作者：Albert D. Cale、Thomas W. Gero、Kathleen R. Walker、Young S. Lo、William J. Welstead、Larry W. Jaques、Ashby F. Johnson、Charles A. Leonard、Joseph C. Nolan、David N. Johnson

  DOI：10.1021/jm00129a026

  日期：1989.9

  A series of novel benzo- and pyrido-1,4-oxazepinones and -thiones which represents a new structural class of compounds possessing H1 antihistaminic activity was synthesized, and the SARs were evaluated. The antihistaminic activity was determined by blockade of histamine-induced lethality in guinea pigs. The sedative potential was determined by comparison of the EEG profiles of the compounds with those of known sedating and nonsedating antihistamines. Several of the compounds were shown to possess potent H1 antihistaminic activity and to be free of the cortical slowing with synchronized waves and spindling activity found in the EEG of sedative antihistamines. One compound, 2-[2-(dimethylamino)ethyl]-3,4-dihydro-4-methylpyrido[3,2-f]-1,4- oxazepine-5(2H)-thione (rocastine) is currently undergoing clinical evaluation as a nonsedating H1 antihistamine.
• Fused aromatic oxazepinones and sulphur analogues thereof and their preparation and use in counteracting histamine
  申请人：A.H. ROBINS COMPANY, INCORPORATED (a Delaware corporation)

  公开号：EP0107930B1

  公开（公告）日：1990-11-28
• ——
  作者：CALE A. D.

  DOI：——

  日期：——