1-(5-isopropyl-2-methylphenoxy)-3-(N-(2-hydroxybenzyl)-N-(pyridine-2-ylmethyl)amino)propan-2-ol | 1350802-70-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 1-(5-isopropyl-2-methylphenoxy)-3-(N-(2-hydroxybenzyl)-N-(pyridine-2-ylmethyl)amino)propan-2-ol
• 英文别名: 1-(5-isopropyl-2-methyl phenoxy)-3-(N-2-hydroxy benzyl-N-((pyridine-2-yl)amino))propan-2-ol；2-[[[2-Hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
• CAS: 1350802-70-8
• 化学式: C₂₆H₃₂N₂O₃
• 分子量: 420.552
• InChiKey: LDMNXWKWHJPHGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  31
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  65.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(5-isopropyl-2-methylphenoxy)-3-(N-(2-hydroxybenzyl)-N-(pyridine-2-ylmethyl)amino)propan-2-ol 、 三氯化铁 在 Et₃N 作用下， 以 甲醇 为溶剂， 以78%的产率得到(1-(5-isopropyl-2-methyl phenoxy)-3-(N-2-dehydroxy benzyl-N-((pyridine-2-yl)amino))propan-2-ol)dichloroiron(III)
  参考文献：
  名称：

  Cu(II), Ni(II), Zn(II) and Fe(III) complexes containing a N2O2 donor ligand: Synthesis, characterization, DNA cleavage studies and crystal structure of [Cu(HL)Cl]

  摘要：

  A polydentate ligand, H2L ''[1-(5-isopropyl-2-methyl phenoxy)-3-(N-2-hydroxy benzyl-N-((pyridine-2yl)amino) propan-2-ol]'', containing a N2O2 donor moiety was synthesized by refluxing 2-((5-isopropyl-2-methylphenoxy)methyl)oxirane and HBPA (N-(2-hydroxybenzyI)-N-(2-Pyridylmethyl)amine). This synthesized ligand was used for the preparation of complexes with different metal ions, viz. [Cu(HL)Cl] (1), [Ni(HL)Cl] (2), [Zn(HL)Cl] (3) and [Fe(HL)Cl-2] (4). The ligand and metal complexes were characterized by H-1 NMR, mass, ESI-MS, elemental analysis, IR. UV-Vis and electron paramagnetic resonance (EPR) spectroscopy. The crystal structure for one of the complexes, [Cu(HL)Cl], was solved from the X-ray crystallography data. The structure of the complex, based on the trigonality index tau, suggests an intermediate geometry between square pyramidal (sp) and trigonal bipyramidal (tb). Both the ligand and the metal complexes show oxidative cleavage of plasmid DNA (pBR322) without addition of any exogenous agent, even at a concentration of 5 mu M. The binding constants for these compounds were found to be in the range 5.33-0.065 x 10(5) M-1. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.06.032
• 作为产物：
  描述：

  N-(2-pyridylmethyl)-2-hydroxybenzylamine 、 2-((5-isopropyl-2-methylphenoxy)methyl)oxirane 以 甲醇 为溶剂， 反应 8.0h， 以66%的产率得到1-(5-isopropyl-2-methylphenoxy)-3-(N-(2-hydroxybenzyl)-N-(pyridine-2-ylmethyl)amino)propan-2-ol
  参考文献：
  名称：

  Cu(II), Ni(II), Zn(II) and Fe(III) complexes containing a N2O2 donor ligand: Synthesis, characterization, DNA cleavage studies and crystal structure of [Cu(HL)Cl]

  摘要：

  A polydentate ligand, H2L ''[1-(5-isopropyl-2-methyl phenoxy)-3-(N-2-hydroxy benzyl-N-((pyridine-2yl)amino) propan-2-ol]'', containing a N2O2 donor moiety was synthesized by refluxing 2-((5-isopropyl-2-methylphenoxy)methyl)oxirane and HBPA (N-(2-hydroxybenzyI)-N-(2-Pyridylmethyl)amine). This synthesized ligand was used for the preparation of complexes with different metal ions, viz. [Cu(HL)Cl] (1), [Ni(HL)Cl] (2), [Zn(HL)Cl] (3) and [Fe(HL)Cl-2] (4). The ligand and metal complexes were characterized by H-1 NMR, mass, ESI-MS, elemental analysis, IR. UV-Vis and electron paramagnetic resonance (EPR) spectroscopy. The crystal structure for one of the complexes, [Cu(HL)Cl], was solved from the X-ray crystallography data. The structure of the complex, based on the trigonality index tau, suggests an intermediate geometry between square pyramidal (sp) and trigonal bipyramidal (tb). Both the ligand and the metal complexes show oxidative cleavage of plasmid DNA (pBR322) without addition of any exogenous agent, even at a concentration of 5 mu M. The binding constants for these compounds were found to be in the range 5.33-0.065 x 10(5) M-1. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.06.032

文献信息

• Cu(II), Ni(II), Zn(II) and Fe(III) complexes containing a N2O2 donor ligand: Synthesis, characterization, DNA cleavage studies and crystal structure of [Cu(HL)Cl]
  作者：Rakesh S. Sancheti、Ratnamala S. Bendre、Anupa A. Kumbhar

  DOI：10.1016/j.poly.2011.06.032

  日期：2012.1

  A polydentate ligand, H2L ''[1-(5-isopropyl-2-methyl phenoxy)-3-(N-2-hydroxy benzyl-N-((pyridine-2yl)amino) propan-2-ol]'', containing a N2O2 donor moiety was synthesized by refluxing 2-((5-isopropyl-2-methylphenoxy)methyl)oxirane and HBPA (N-(2-hydroxybenzyI)-N-(2-Pyridylmethyl)amine). This synthesized ligand was used for the preparation of complexes with different metal ions, viz. [Cu(HL)Cl] (1), [Ni(HL)Cl] (2), [Zn(HL)Cl] (3) and [Fe(HL)Cl-2] (4). The ligand and metal complexes were characterized by H-1 NMR, mass, ESI-MS, elemental analysis, IR. UV-Vis and electron paramagnetic resonance (EPR) spectroscopy. The crystal structure for one of the complexes, [Cu(HL)Cl], was solved from the X-ray crystallography data. The structure of the complex, based on the trigonality index tau, suggests an intermediate geometry between square pyramidal (sp) and trigonal bipyramidal (tb). Both the ligand and the metal complexes show oxidative cleavage of plasmid DNA (pBR322) without addition of any exogenous agent, even at a concentration of 5 mu M. The binding constants for these compounds were found to be in the range 5.33-0.065 x 10(5) M-1. (C) 2011 Elsevier Ltd. All rights reserved.