[(tris(2-pyridylmethyl)amine)(5-chloro-salicylate)iron(III)] perchlorate | 873073-41-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [(tris(2-pyridylmethyl)amine)(5-chloro-salicylate)iron(III)] perchlorate
• 英文别名: (tris(2-pyridylmethyl)amine)(5-chlorosalicylato)iron(III)perchlorate；5-chloro-2-oxidobenzoate;iron(3+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate
• CAS: 873073-41-7
• 化学式: C₂₅H₂₁ClFeN₄O₃*ClO₄
• 分子量: 616.217
• InChiKey: FRCIAOQYOZMCKR-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -1.91
• 重原子数：
  39
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  179
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  (tris(2-pyridylmethyl)amine)bis(acetonitrile)iron(II) perchlorate 、 间氯过氧苯甲酸 以 乙腈 为溶剂， 生成 [(tris(2-pyridylmethyl)amine)(5-chloro-salicylate)iron(III)] perchlorate
  参考文献：
  名称：

  Low temperature reaction of [Fe(TPA)(CH3CN)2]2+ with excess 3-chloroperoxybenzoic acid in semi-frozen acetonitrile; EPR detection of an acylperoxo iron(III) adduct

  摘要：

  Treatment of [(TPA)Fe-II(CH3CN)(2)](2+) (TPA = tris(2-pyridylmethyl)amine) with excess (>= 2 Eq) of 3-chloroperoxybenzoic acid (mCPBA) in semi-frozen acetonitrile in liquid N-2 vapour generates a rhombic EPR signal assigned to the S = 1/2 low spin acylperoxoiron(III) species [(TPA)Fe(O3CC6H4-3Cl)(CH3CN)](2+) 5; the elusive precursor on the pathway to [(TPA)Fe-III(5-chlorosalicylate)](+) 4 via putative [(TPA) Fe-v(O)(O2CC6H4-3Cl)](2+). Formation of cyclohexene epoxide in the presence of added cyclohexene at low temperatures (<-40 degrees C) suggests that intermolecular alkene epoxidation competes successfully with the intramolecular reactions involving 5 to generate 4. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2012.02.022