3-Chlor-2-ethoxycarbonylmethyl-2-cyclohexen-1-on | 53102-08-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-Chlor-2-ethoxycarbonylmethyl-2-cyclohexen-1-on
• 英文别名: 2-Carbaethoxymethyl-3-chlor-cyclohex-2-en-1-on；Ethyl (2-chloro-6-oxocyclohex-1-en-1-yl)acetate；ethyl 2-(2-chloro-6-oxocyclohexen-1-yl)acetate
• CAS: 53102-08-2
• 化学式: C₁₀H₁₃ClO₃
• 分子量: 216.664
• InChiKey: XPYSOXJSUZCEMD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-Chlor-2-ethoxycarbonylmethyl-2-cyclohexen-1-on 、 巯基乙酸乙酯 生成 Ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetate
  参考文献：
  名称：

  HUTCHISON, ALAN J.

  摘要：

  DOI：
• 作为产物：
  描述：

  Ethyl alpha-(2,6-dioxocyclohexyl)acetate hydrate 生成 3-Chlor-2-ethoxycarbonylmethyl-2-cyclohexen-1-on
  参考文献：
  名称：

  HUTCHISON, ALAN J.

  摘要：

  DOI：

文献信息

• Rearrangement in Dihydroresorcinol Derivatives. XI. Photolysis and Thermolysis of 3-Azido-2-cyclohexen-1-ones and 2-Cyclopenten-1-ones
  作者：YASUMITSU TAMURA、SHOICHI KATO、YOSHINOBU YOSHIMURA、TADASHI NISHIMURA、YASUYUKI KITA

  DOI：10.1248/cpb.22.1291

  日期：——

  Both photolysis and thermolysis of 2-alkylsubstituted 3-azido-2-cyclohexen-1-ones and -2-cyclopenten-1-ones in methanol gave mainly the α-aminoketal derivatives, although the corresponding 2-unsubstituted compounds gave the Curtius-type rearrangement products.

  在甲醇中对 2-烷基取代的 3-叠氮-2-环己烯-1-酮和-2-环戊烯-1-酮进行光解和热解，主要得到了 α-氨基酮衍生物，但相应的 2-未取代化合物得到了 Curtius 型重排产物。
• 3-amino-dihydro-(1)-benzopyrans
  申请人：Ciba-Geigy Corporation

  公开号：US04992465A1

  公开（公告）日：1991-02-12

  ##STR1## wherein Z represents O or S; R represents hydrogen or lower alkyl; R.sub.1 represents hydrogen, lower alkyl or aryl-lower alkyl; R.sub.2 represents hydrogen, lower alkyl or aryl-lower alkyl; or R.sub.1 and R.sub.2 together represent alkylene of 4 to 6 carbon atoms; R.sub.3 represents hydrogen, hydroxy, lower alkoxy, aryl-lower alkoxy, acyloxy or aryloxy in compounds wherein Z represents S; or R.sub.3 represents hydroxy, lower alkoxy, aryl-lower alkoxy, acyloxy or aryloxy, and is attached only at the 5- or 8- position in compounds wherein Z represents O; R.sub.4 and R.sub.5 represent independently hydrogen, lower alkyl or halogen; and pharmaceutically acceptable salts thereof; and mono or di- S-oxides of compounds of formula I wherein Z represents S and pharmaceutically acceptable salts thereof, pharmaceutical compositions thereof; and use thereof as central nervous system active agents for the treatment of central nervous system disorders.

  其中Z代表O或S；R代表氢或低碳基；R.sub.1代表氢，低碳基或芳基-低碳基；R.sub.2代表氢，低碳基或芳基-低碳基；或R.sub.1和R.sub.2一起代表4至6个碳原子的烷基；R.sub.3代表氢，羟基，低烷氧基，芳基-低烷氧基，酰氧基或芳氧基，在Z代表S的化合物中；或R.sub.3代表羟基，低烷氧基，芳基-低烷氧基，酰氧基或芳氧基，并且仅在Z代表O的化合物中附着于5-或8-位置；R.sub.4和R.sub.5独立地代表氢，低碳基或卤素；以及其药学上可接受的盐；以及式I化合物的单或双S-氧化物，其中Z代表S及其药学上可接受的盐，其制药组合物；以及作为中枢神经系统活性剂治疗中枢神经系统疾病的用途。
• 3-amino-dihydro-[1]-benzopyrans and benzothiopyrans
  申请人：Ciba-Geigy Corporation

  公开号：US04801605A1

  公开（公告）日：1989-01-31

  ##STR1## wherein Z represents O or S; R represents hydrogen or lower alkyl; R.sub.1 represents hydrogen, lower alkyl or aryl-lower alkyl; R.sub.2 represents hydrogen, lower alkyl or aryl-lower alkyl; or R.sub.1 and R.sub.2 together represent alkylene of 4 to 6 carbon atoms; R.sub.3 represents hydrogen, hydroxy, lower alkoxy, aryl-lower alkoxy, acyloxy or aryloxy in compounds wherein Z represents S; or R.sub.3 represents hydroxy, lower alkoxy, aryl-lower alkoxy, acyloxy or aryloxy, and is attached only at the 5- or 8- position in compounds wherein Z represents O; R.sub.4 and R.sub.5 represent independently hydrogen, lower alkyl or halogen; and pharmaceutically acceptable salts thereof; and mono or di- S-oxides of compounds of formula I wherein Z represents S and pharmaceutically acceptable salts thereof, pharmaceutical compositions thereof; and use thereof as central nervous system active agents for the treatment of central nervous system disorders.

  其中，Z代表O或S; R代表氢或低碳基; R.sub.1代表氢，低碳基或芳基-低碳基; R.sub.2代表氢，低碳基或芳基-低碳基; 或R.sub.1和R.sub.2一起代表4至6个碳原子的烷基; R.sub.3在Z代表S的化合物中代表氢，羟基，低烷氧基，芳基-低烷氧基，酰氧基或芳氧基; 或在Z代表O的化合物中仅在5-或8-位置连接，R.sub.3代表羟基，低烷氧基，芳基-低烷氧基，酰氧基或芳氧基; R.sub.4和R.sub.5分别代表氢，低碳基或卤素;以及其药学上可接受的盐;公式I中Z代表S的化合物的单一或双- S-氧化物及其药学上可接受的盐，其制药组合物;以及作为中枢神经系统活性剂治疗中枢神经系统疾病的用途。
• HUTCHISON, ALAN J.
  作者：HUTCHISON, ALAN J.

  DOI：——

  日期：——
• US4801605A
  申请人：——

  公开号：US4801605A

  公开（公告）日：1989-01-31