Benzocycloheptan-1-on-3-carbonsaeure | 32708-14-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Benzocycloheptan-1-on-3-carbonsaeure
• 英文别名: (+/-)-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-one-7-carboxylic acid；5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid
• CAS: 32708-14-8
• 化学式: C₁₂H₁₂O₃
• 分子量: 204.225
• InChiKey: ZSSHREOVFYXMLG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Benzocycloheptan-1-on-3-carbonsaeure 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 0.33h， 生成
  参考文献：
  名称：

  Novel compounds

  摘要：

  式I的化合物，或其盐或水合物，如下所示：其中X和Y分别选择自氢和芳基，所述芳基未取代或被羟基、羟基C1-6烷基、C1-6烷氧基C1-6烷基、芳基、杂环烷基、氨基、C1-6烷基氨基、二(C1-6烷基)氨基、芳基C1-6烷氧基、C1-6烷基、C1-6烷氧基或卤素取代一次或多次，其中烷基或烷氧基基团未取代或被卤素取代一次或多次；m和n独立地为0到3，但要求m和n不能同时为0；A代表单键或为—(CRpaRpb)p—，其中p为1-3且Rpa和Rpb独立选择自氢、C1-6烷基、C1-6烷氧基和卤素，其中烷基或烷氧基基团独立地被卤素取代一次或多次；B代表C4-8饱和或不饱和环，所述环未取代或被C1-6烷基、C1-6烷氧基、芳基、芳氧基、羟基、氧代、卤素、氨基、C1-6烷基氨基、二(C1-6烷基)氨基和C1-6烷酰胺取代一次或多次，其中C1-6烷基或C1-6烷氧基基团未取代或被卤素取代一次或多次，所述芳基未取代或被芳基、杂环烷基、芳氧基、芳基C1-6烷氧基、氨基、C1-6烷基氨基、二(C1-6烷基)氨基、芳基C1-6烷基、羟基、C1-6烯氧基、C1-6烷氧基、卤素或C1-6烷基取代一次或多次，所述C1-6烷基可能被卤素取代一次或多次，所述芳基通过单键与所述环相连或与之苯并结合的化合物是ORL-1受体的配体。

  公开号：

  US20040024218A1
• 作为产物：
  描述：

  5-Oxo-6,7,8,9-tetrahydro-5H-benzocycloheptene-7-carbonitrile 在 盐酸 作用下， 反应 2.0h， 以86%的产率得到Benzocycloheptan-1-on-3-carbonsaeure
  参考文献：
  名称：

  一种新型的光化学乙烯基环丙烷重排生成6,7-二氢-5H-苯并环庚烯衍生物

  摘要：

  [反应：见正文]在三重态敏化辐射下，在C1处具有电子接受基团的1-取代的1-（2,2-二苯基乙烯基）环丙烷发生新的重排，生成苯并环庚烯。在某些情况下，发生重排成环戊烯和形成环庚烯之间的竞争。当C 1上不存在电子受体基团时，仅会发生常规的对环戊烯的开环。对于这种新颖的光反应，提出了一种涉及从二苯基乙烯基单元到电子受体基团的分子内SET的机理。

  DOI：

  10.1021/ol991277a

文献信息

• Compounds
  申请人：Barlocco Daniela

  公开号：US06969724B2

  公开（公告）日：2005-11-29

  Compounds of formula I, or a salt thereof or a hydrate thereof, as follows: wherein X and Y are selected independently from hydrogen and aryl, which aryl is unsubstituted or substituted one or more times by hydroxy, hydroxyC 1-6 alkyl, C 1-6 alkoxyC 1-6 alkyl, aryl, heterocyclyl, amino, C 1-6 alkylamino, di(C 1-6 alkyl)amino, arylC 1-6 alkoxy, C 1-6 alkyl, C 1-6 alkoxy or halo, which alkyl or alkoxy groups are unsubstituted or substituted one or more times by halo; m and n are independently 0 to 3, provided that m and n are not both 0; A represents a single bond or is —(CR pa R pb ) p — wherein p is 1-3 and R pa and R pb are selected independently from hydrogen, C 1-6 alkyl, C 1-6 alkoxy and halo, which alkyl or alkoxy groups are independently substituted one or more times by halo; B represents a C 4-8 saturated or unsaturated ring, which ring is unsubstituted or substituted one or more times by C 1-6 alkyl, C 1-6 alkoxy, aryl, aryloxy, hydroxy, oxo, halo, amino, C 1-6 alkylamino, di(C 1-6 alkyl)amino, and C 1-6 alkylamido, which C 1-6 alkyl or C 1-6 alkoxy groups are unsubstituted or substituted one or more times by halo, which aryl group is unsubstituted or substituted one or more times by aryl, heterocyclyl, aryloxy, arylC 1-6 alkoxy, amino, C 1-6 alkylamino, di(C 1-6 alkyl)amino, arylC 1-6 alkyl, hydroxy, C 1-6 alkenoxy, C 1-6 alkoxy, halo, or C 1-6 alkyl, which C 1-6 alkyl may be substituted one or more times by halo, and which aryl group is linked to said ring by a single bond or is benzo-condensed therewith are ligands of the ORL-1 receptor.

  分子式为I的化合物，或其盐或水合物，如下所示：其中X和Y分别选择自氢和芳基，所述芳基未取代或取代一次或多次的羟基，羟基C1-6烷基，C1-6烷氧基C1-6烷基，芳基，杂环基，氨基，C1-6烷基氨基，双(C1-6烷基)氨基，芳基C1-6烷氧基，C1-6烷基，C1-6烷氧基或卤素，所述烷基或烷氧基未取代或取代一次或多次的卤素；m和n独立地为0到3，前提是m和n不同时为0；A表示单键或为—(CRpaRpb)p—，其中p为1-3，Rpa和Rpb分别选择自氢，C1-6烷基，C1-6烷氧基和卤素，所述烷基或烷氧基独立地取代一次或多次的卤素；B表示C4-8饱和或不饱和环，所述环未取代或取代一次或多次的C1-6烷基，C1-6烷氧基，芳基，芳氧基，羟基，氧代，卤素，氨基，C1-6烷基氨基，双(C1-6烷基)氨基和C1-6烷基酰胺，所述C1-6烷基或C1-6烷氧基未取代或取代一次或多次的卤素，所述芳基未取代或取代一次或多次的芳基，杂环基，芳氧基，芳基C1-6烷氧基，氨基，C1-6烷基氨基，双(C1-6烷基)氨基，芳基C1-6烷基，羟基，C1-6烯氧基，C1-6烷氧基，卤素或C1-6烷基，所述C1-6烷基可以取代一次或多次的卤素，所述芳基通过单键连接到所述环或与所述环苯并联，是ORL-1受体的配体。
• N-SUBSTITUTED AZACYCLES, THEIR PREPARATION AND THEIR USE AS ORL-1 RECEPTOR LIGANDS
  申请人：Smithkline Beecham S.p.A.

  公开号：EP1129072A2

  公开（公告）日：2001-09-05
• US6969724B2
  申请人：——

  公开号：US6969724B2

  公开（公告）日：2005-11-29
• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS
  申请人：SMITHKLINE BEECHAM SPA

  公开号：WO2000027815A2

  公开（公告）日：2000-05-18

  Compounds of formula (I) or a salt thereof or a hydrate thereof, as follows: wherein X and Y are selected independently from hydrogen and aryl, which aryl is unsubstituted or substituted one or more times by hydroxy, hydroxyC1-6alkyl, C1-6alkoxyC1-6alkyl, aryl, heterocyclyl, amino, C1-6alkylamino, di(C1-6alkyl)amino, arylC1-6alkoxy, C1-6alkyl, C1-6alkoxy or halo, which alkyl or alkoxy groups are unsubstituted or substituted one or more times by halo; m and n are independently 0 to 3, provided that m and n are not both 0; A represents a single bond or is -(CRpa Rpb)p- wherein p is 1-3 and Rpa and Rpb are selected independently from hydrogen, C1-6alkyl, C1-6alkoxy and halo, which alkyl or alkoxy groups are independently substituted one or more times by halo; B represents a C4-8 saturated or unsaturated ring, which ring is unsubstituted or substituted one or more times by C1-6alkyl, C1-6alkoxy, aryl, aryloxy, hydroxy, oxo, halo, amino, C1-6alkylamino, di(C1-6alkyl)amino, and C1-6alkylamido, which C1-6alkyl or C1-6alkoxy groups are unsubstituted or substituted one or more times by halo, which aryl group is unsubstituted or substituted one or more times by aryl, heterocyclyl, aryloxy, arylC1-6alkoxy, amino, C1-6alkylamino, di(C1-6alkyl)amino, arylC1-6alkyl, hydroxy, C1-6alkenoxy, C1-6alkoxy, halo, or C1-6, which C1-6alkyl may be substituted one or more times by halo, and which aryl group is linked to said ring by a single bond or is benzo-condensed therewith are ligands of the ORL-1 receptor.
• A Novel Photochemical Vinylcyclopropane Rearrangement Yielding 6,7-Dihydro-5<i>H</i>-benzocycloheptene Derivatives
  作者：Diego Armesto、Ana Ramos、Elena P. Mayoral、Maria J. Ortiz、Antonia R. Agarrabeitia

  DOI：10.1021/ol991277a

  日期：2000.1.1

  [reaction: see text] 1-Substituted 1-(2,2-diphenylvinyl)cyclopropanes with electron-accepting groups at C1 undergo a novel rearrangement to benzocycloheptenes on triplet-sensitized irradiation. In some instances competition between rearrangement to cyclopentenes and formation of cycloheptenes takes place. When electron-acceptor groups are not present at C1, conventional ring opening to cyclopentenes

  [反应：见正文]在三重态敏化辐射下，在C1处具有电子接受基团的1-取代的1-（2,2-二苯基乙烯基）环丙烷发生新的重排，生成苯并环庚烯。在某些情况下，发生重排成环戊烯和形成环庚烯之间的竞争。当C 1上不存在电子受体基团时，仅会发生常规的对环戊烯的开环。对于这种新颖的光反应，提出了一种涉及从二苯基乙烯基单元到电子受体基团的分子内SET的机理。