2-indanone-1-acetic acid ethyl ester | 29983-59-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 2-indanone-1-acetic acid ethyl ester
• 英文别名: ethyl (indan-2-on-1-yl)acetate；1-(Ethoxycarbonylmethyl)-indan-2-on；Ethyl 2-(2-oxo-1,3-dihydroinden-1-yl)acetate
• CAS: 29983-59-3
• 化学式: C₁₃H₁₄O₃
• 分子量: 218.252
• InChiKey: ZZZCTSZKWFZVLJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 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：

  2-indanone-1-acetic acid ethyl ester 在 溴 、 一水合肼 、 溶剂黄146 、 三氯氧磷 作用下， 以 乙醇 、 溶剂黄146 为溶剂， 反应 8.0h， 生成 3-chloro-9H-indeno<2,1-c>-pyridazine
  参考文献：
  名称：

  Pinna; Curzu; Loriga, Farmaco, Edizione Scientifica, 1985, vol. 40, # 12, p. 979 - 986

  摘要：

  DOI：
• 作为产物：
  描述：

  2-茚酮 以 甲醇 、 苯 为溶剂， 反应 22.0h， 生成 2-indanone-1-acetic acid ethyl ester
  参考文献：
  名称：

  Structure–activity relationships on adrenoceptors and imidazoline-preferring binding sites (I 1,2 -PBSs). Part 1: weak intramolecular H-bond and conformational flexibility in a new I 1 -PBS-selective imidazoline analogue, trans 1-(4′,5′-dihydro-1′ H -imidazol-2′-yl)methyl-2-hydroxyindane (PMS 952)

  摘要：

  The highly selective I-1-PBS imidazoline analogue PMS 952 has been selected to study the incidence of intramolecular hydrogen bond and molecular ilexibility on its biological activity. On one hand, the weak energy difference between three calculated conformers does not support the stabilization of one conformer by an internal hydrogen bond. The 3-D electrostatic map confirms this feature and the solvent effect does not significantly modify the relative energy of these conformers. On the other hand, the conformational spaces of the neutral and ionized forms present a great number of equilibrium structures, in a short energetic range (20 Kcal). The results are representative of an exceptional conformational flexibility due to a cooperative effect between several parts of the molecule. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(00)00115-2

文献信息

• [EN] PLANT GROWTH REGULATOR COMPOUNDS<br/>[FR] COMPOSÉS RÉGULATEURS DE LA CROISSANCE DES PLANTES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2019175025A1

  公开（公告）日：2019-09-19

  The present invention relates to relates to novel strigolactam derivatives, to processes for preparing these derivatives including intermediate compounds, to seeds comprising these derivatives, 5 to plant growth regulator or seed germination promoting compositions comprising these derivatives and to methods of using these derivatives in controlling the growth of plants and/or promoting the germination of seeds.

  本发明涉及新型链腈内酰胺衍生物，涉及制备这些衍生物的方法，包括中间化合物，含有这些衍生物的种子，含有这些衍生物的植物生长调节剂或促进种子萌发的组合物，以及使用这些衍生物控制植物生长和/或促进种子萌发的方法。
• PINNA, G. A.;CURZU, M. M.;LORIGA, M.;CIGNAREL, G.;BARLOCCO, D.;MALANDRINO+, FARMACO. ED. SCI., 1985, 40, N 12, 979-986
  作者：PINNA, G. A.、CURZU, M. M.、LORIGA, M.、CIGNAREL, G.、BARLOCCO, D.、MALANDRINO+

  DOI：——

  日期：——
• Structure–activity relationships on adrenoceptors and imidazoline-preferring binding sites (I 1,2 -PBSs). Part 1: weak intramolecular H-bond and conformational flexibility in a new I 1 -PBS-selective imidazoline analogue, trans 1-(4′,5′-dihydro-1′ H -imidazol-2′-yl)methyl-2-hydroxyindane (PMS 952)
  作者：H.F Ye、G Dive、D Dehareng、F Heymans、J.J Godfroid

  DOI：10.1016/s0968-0896(00)00115-2

  日期：2000.8

  The highly selective I-1-PBS imidazoline analogue PMS 952 has been selected to study the incidence of intramolecular hydrogen bond and molecular ilexibility on its biological activity. On one hand, the weak energy difference between three calculated conformers does not support the stabilization of one conformer by an internal hydrogen bond. The 3-D electrostatic map confirms this feature and the solvent effect does not significantly modify the relative energy of these conformers. On the other hand, the conformational spaces of the neutral and ionized forms present a great number of equilibrium structures, in a short energetic range (20 Kcal). The results are representative of an exceptional conformational flexibility due to a cooperative effect between several parts of the molecule. (C) 2000 Elsevier Science Ltd. All rights reserved.
• Pinna; Curzu; Loriga, Farmaco, Edizione Scientifica, 1985, vol. 40, # 12, p. 979 - 986
  作者：Pinna、Curzu、Loriga、Cignarella、Barlocco、Malandrino

  DOI：——

  日期：——