1,4-苯并氧氮杂卓-3,5(2H,4H)-二酮 | 14151-88-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 中文名称: 1,4-苯并氧氮杂卓-3,5(2H,4H)-二酮
• 中文别名: 苯并[F][1,4]氧杂氮杂卓-3,5-二酮
• 英文名称: 2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione
• 英文别名: 1,4-benzoxazepine-3,5(2H,4H)-dione；benzo[f][1,4]oxazepine-3,5-dione；2,3,4,5-tetrahydro-1,4-benzoxazepin-3,5-dione；3,5-Dioxo-2,3,4,5-tetrahydro-1,4-benzoxazepin；Salicylsaeure-O-essigsaeureimid；Salicylsaeure-O-acetimid；1,4-benzoxazepine-3,5-dione
• CAS: 14151-88-3
• 化学式: C₉H₇NO₃
• mdl: MFCD00218947
• 分子量: 177.159
• InChiKey: LASIQOVJNPVKJM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  55.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  1,4-苯并氧氮杂卓-3,5(2H,4H)-二酮 在 sodium hydride 、 potassium carbonate 、 sodium iodide 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 1.0h， 生成 4-[4-[4-(2-pyrimidinyl)piperazin-1-yl]butyl]-1,4-benzoxazepine-3,5(2H,4H)-dione
  参考文献：
  名称：

  Synthesis, SAR studies, and evaluation of 1,4-benzoxazepine derivatives as selective 5-HT1A receptor agonists with neuroprotective effect: Discovery of Piclozotan

  摘要：

  A new series of 1,4-benzoxazepine derivatives was designed, synthesized, and evaluated for binding to 5-HT1A receptor and cerebral anti-ischemic effect. A lot of compounds exhibited nanomolar affinity for 5-HT1A receptor with good selectivity over both dopamine D, and alpha(1)-adrenergic receptors. Among these compounds, 3-chloro-4-[4-[4-(2-pyridinyl)-1,2,3,6-tetrahydropyridin-1-y]butyl]-1, 4-benzoxazepin-5(4H)-one (50: SUN N4057 (Piclozotan) as 2HCl salt) showed remarkable neuroprotective activity in a transient middle cerebral artery occlusion (t-MCAO) model. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.10.046
• 作为产物：
  描述：

  水杨酰胺 在 sodium hydroxide 、 氯化亚砜 作用下， 以 甲苯 为溶剂， 反应 8.0h， 生成 1,4-苯并氧氮杂卓-3,5(2H,4H)-二酮
  参考文献：
  名称：

  由水杨酰胺合成1,4-苯并a氮杂-3,5（2H，4H）-二酮

  摘要：

  DOI：

  10.1023/b:cohc.0000014426.67249.88

文献信息

• Pyrimidine derivatives and their salts, useful for making benzoxazepine derivatives
  申请人：Suntory Limited

  公开号：US06337397B1

  公开（公告）日：2002-01-08

  A benzoxazepine derivative having the general formula (I) and its salts and medicaments containing the same as effective ingredients: wherein, n is an integer of 2 to 5, R1 indicates a hydrogen atom, halogen atom, C1 to C4 lower alkyl group, C1 to C4 lower alkoxyalkyl group, C1 to C4 halogenoalkyl group, cyano group, or ester group, R2 indicates a hydrogen atom, halogen atom, C1 to C4 lower alkyl group, C1 to C4 lower alkoxy group, or hydroxy group, a dotted line indicates the presence or absence of a binding bond, W indicates C, CH, or CH2 or a nitrogen atom, provided that, when W is a nitrogen atom, Z is bonded to W and the dotted line indicates the absence of a bond, and Z indicates an unsubstituted or substituted aromatic hydrocarbon ring group or an unsubstituted or substituted heterocyclic group).

  一种具有通式（I）的苯并噁唑啉衍生物及其盐和含有其作为有效成分的药物： 其中，n为2至5的整数，R1表示氢原子、卤原子、C1至C4的低碳基团、C1至C4的低碳氧基碳基团、C1至C4的卤代烷基团、氰基或酯基，R2表示氢原子、卤原子、C1至C4的低碳基团、C1至C4的低碳氧基团或羟基，虚线表示结合键的存在或缺失，W表示C、CH或CH2或氮原子，但当W为氮原子时，Z与W结合，虚线表示缺少结合，Z表示未取代或取代的芳香烃环基团或未取代或取代的杂环基团。
• Benzoxazepine derivative
  申请人：Suntory Limited

  公开号：US05071845A1

  公开（公告）日：1991-12-10

  A benzoxazepine derivative suitable for use as a psychotropic composition having the formula: ##STR1## wherein A and B are both carbonyl groups, or one thereof represents a methylene group and the other a carbonyl group, R represents an aromatic group or a heterocyclic group, which may be substituted, X represents a hydrogen atom, a halogen atom, a C.sub.1 -C.sub.5 lower alkyl group, a C.sub.1 -c.sub.5 lower alkoxy group, a C.sub.7 -C.sub.9 arylalkoxy group, a hydroxyl group, a nitro group, or an ester group, and n is an integer of 2 to 10 and salts thereof.

  一种适用于用作精神药物组合物的苯并噁唑啶衍生物，其化学式为：##STR1## 其中A和B均为羰基，或其中一个代表亚甲基，另一个代表羰基，R代表芳香基或杂环基，可以被取代，X代表氢原子、卤原子、C.sub.1-C.sub.5低烷基、C.sub.1-C.sub.5低烷氧基、C.sub.7-C.sub.9芳基烷氧基、羟基、硝基或酯基，n为2至10的整数及其盐。
• Method of production and method of separation of 2,4'-dipyridyl derivatives and methods of production of benzoxazepine derivatives and salts thereof
  申请人：——

  公开号：US20030125547A1

  公开（公告）日：2003-07-03

  A method of production of 2,4′-dipyridyl derivatives by a cross coupling reaction of a 2-halopyridine derivative and a 4-halopyridine using a nickel complex catalyst and a method of separation of a 2,4′-dipyridyl derivative from a mixture of dipyridyl isomers containing a 2,2′-dipyridyl derivative, 2,4′-dipyridyl derivative, and 4,4′-dipyridyl by using a dilute aqueous copper sulfate solution to insolubilize and remove the 2,2′-dipyridyl derivative and 4,4′-dipyridyl are disclosed.

  本发明揭示了一种利用镍配合物催化剂的2-卤代吡啶衍生物和4-卤代吡啶的交叉偶联反应生产2,4'-二吡啶衍生物的方法，以及利用稀溶液状的硫酸铜溶液使2,2'-二吡啶衍生物和4,4'-二吡啶衍生物不溶并去除，从而分离2,4'-二吡啶衍生物的方法。
• Method of production and method of separation of 2,4'-dipyridyl
  申请人：Suntory Limited

  公开号：US06096884A1

  公开（公告）日：2000-08-01

  A method of production of 2,4'-dipyridyl derivatives by a cross coupling reaction of a 2-halopyridine derivative and a 4-halopyridine using a nickel complex catalyst and a method of separation of a 2,4'-dipyridyl derivative from a mixture of dipyridyl isomers containing a 2,2'-dipyridyl derivative, 2,4'-dipyridyl derivative, and 4,4'-dipyridyl by using a dilute aqueous copper sulfate solution to insolubilize and remove the 2,2'-dipyridyl derivative and 4,4'-dipyridyl are disclosed.

  本发明涉及一种通过使用镍配合物催化剂的2-卤代吡啶衍生物和4-卤代吡啶的交叉偶联反应来生产2,4'-二吡啶衍生物的方法，以及一种从含有2,2'-二吡啶衍生物、2,4'-二吡啶衍生物和4,4'-二吡啶的二吡啶异构体混合物中分离2,4'-二吡啶衍生物的方法，该方法使用稀溶液状铜硫酸溶液使2,2'-二吡啶衍生物和4,4'-二吡啶不溶化并去除。
• Method of production and method of separation of 2,4′-dipyridyl derivatives and methods of production of benzoxazepine derivatives and salts thereof
  申请人：Daiichi Suntory Pharma Co., Ltd.

  公开号：US06624308B2

  公开（公告）日：2003-09-23

  A method of production of 2,4′-dipyridyl derivatives by a cross coupling reaction of a 2-halopyridine derivative and a 4-halopyridine using a nickel complex catalyst and a method of separation of a 2,4′-dipyridyl derivative from a mixture of dipyridyl isomers containing a 2,2′-dipyridyl derivative, 2,4′-dipyridyl derivative, and 4,4′-dipyridyl by using a dilute aqueous copper sulfate solution to insolubilize and remove the 2,2′-dipyridyl derivative and 4,4′-dipyridyl are disclosed.

  本发明揭示了一种使用镍配合物催化剂的2-卤代吡啶衍生物和4-卤代吡啶的交叉偶联反应生产2,4'-二吡啶衍生物的方法，以及一种使用稀溶液状铜硫酸盐溶液将2,2'-二吡啶衍生物和4,4'-二吡啶衍生物不溶化和去除，从而分离出2,4'-二吡啶衍生物的方法。