1-甲基-4-氧代-1,2,3,4-四氢-2-萘甲酸 | 63979-17-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 中文名称: 1-甲基-4-氧代-1,2,3,4-四氢-2-萘甲酸
• 英文名称: 2-Naphthoic acid, 1-methyl-4-oxo-1,2,3,4-tetrahydro-
• 英文别名: 1-methyl-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylic acid
• CAS: 63979-17-9
• 化学式: C₁₂H₁₂O₃
• 分子量: 204.225
• InChiKey: WRZNZBDUIVUZNV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 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

安全信息

• 海关编码：
  2918300090

反应信息

• 作为反应物：
  描述：

  1-甲基-4-氧代-1,2,3,4-四氢-2-萘甲酸 在 platinum(IV) oxide 盐酸 、 氢气 、 羟胺 作用下， 以 甲醇 为溶剂， 120.0 ℃ 、344.74 kPa 条件下， 反应 4.0h， 生成 8-Methyl-11-aza-tricyclo[7.2.1.0^2,7]dodeca-2,4,6-trien-10-one
  参考文献：
  名称：

  Tricyclic cyanoguanidines: synthesis, site of action and insecticidal activity of a novel class of reversible acetylcholinesterase inhibitors

  摘要：

  Bridged-tricyclic cyanoguanidines 1 were found to be active as insecticides. The preparation and structure-activity relationships of oxacyclic (X=O) and carbocyclic (X=CH2) analogues of 1 is described. Compounds 1 were found to inhibit acetylcholinesterase with IC50 values comparable to the organophosphate Paraoxon. Unlike organophosphates. cyanoguanidines 1 were shown to reversibly bind acetylcholinesterase. This mode of action is shared by the structurally-related natural product Huperzine A. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(01)00326-1
• 作为产物：
  描述：

  2-(1-phenylethyl)-succinic acid 1-ethyl ester 在 硫酸 作用下， 生成 1-甲基-4-氧代-1,2,3,4-四氢-2-萘甲酸
  参考文献：
  名称：

  Tricyclic cyanoguanidines: synthesis, site of action and insecticidal activity of a novel class of reversible acetylcholinesterase inhibitors

  摘要：

  Bridged-tricyclic cyanoguanidines 1 were found to be active as insecticides. The preparation and structure-activity relationships of oxacyclic (X=O) and carbocyclic (X=CH2) analogues of 1 is described. Compounds 1 were found to inhibit acetylcholinesterase with IC50 values comparable to the organophosphate Paraoxon. Unlike organophosphates. cyanoguanidines 1 were shown to reversibly bind acetylcholinesterase. This mode of action is shared by the structurally-related natural product Huperzine A. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(01)00326-1