2-(((2-(ethylthio)ethyl)(pyridin-2-ylmethyl)amino)methyl)-4-nitrophenol | 1256377-12-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-(((2-(ethylthio)ethyl)(pyridin-2-ylmethyl)amino)methyl)-4-nitrophenol
• 英文别名: 2-[[2-Ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
• CAS: 1256377-12-4
• 化学式: C₁₇H₂₁N₃O₃S
• 分子量: 347.438
• InChiKey: CCQHXZOVZDGKIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  24
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  108
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  iron(III) chloride hexahydrate 、 2-(((2-(ethylthio)ethyl)(pyridin-2-ylmethyl)amino)methyl)-4-nitrophenol 以 甲醇 为溶剂， 以89%的产率得到(2-(((2-(ethylthio)ethyl)(pyridin-2-ylmethyl)amino)methyl)-4-nitrophenolato)iron(III)dichloride
  参考文献：
  名称：

  Iron(III) complexes using NNS reduced Schiff bases and NNOS coordinating tetradentate ligands: Synthesis, structure and catecholase activity

  摘要：

  The orange-red colored complexes of the type [Fe(L-SB)Cl-3], 1, have been synthesized in excellent yields by reacting FeCl3 center dot 6H(2)O with L-SB in methanol. Here, L-SB is (2-(ethylthio)-N-(pyridin-2-ylmethyl) ethanamine), (L-SB(1)) and (2-(benzylthio)-N-(pyridin-2-ylmethyl) ethanamine) (L-SB(2)). Similarly, FeCl3 center dot 6H(2)O reacted with 2-(((2-(ethylthio) ethyl) (pyridin-2-ylmethyl) amino) methyl) phenol (HL1), 2-(((2-(ethylthio) ethyl)(pyridin- 2 ylmethyl) amino) methyl)-4-nitrophenol (HL2), 4-chloro-2-(((2-(ethylthio) ethyl)(pyridin-2-ylmethyl)amino) methyl) phenol (HL3), 2-(((2-(benzylthio) ethyl)(pyridin-2-ylmethyl) amino) methyl) phenol (HL4), 2-(((2-(benzylthio) ethyl)(pyridin-2-ylmethyl) amino) methyl) -4-nitrophenol (HL5), and 4-chloro-2-(((2( benzylthio) ethyl)(pyridin-2-ylmethyl) amino) methyl) phenol (HL6) to give dichloro complexes of the type [Fe(L) Cl-2], 2. The solid and solution structure of the complexes, as well as their properties, were probed using X-ray diffraction, spectroscopic and electrochemical methods. The Mssbauer spectral study at 80 K for complexes reveals the existence of (III) oxidation state and high-spin state of the metal center in the complex. Dioxygenase activity of the complexes has been studied and both 1 and 2 have been found to display the intradiol-cleaving pathway. However, no extradiol cleavage products have been isolated. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.05.027