2,4-Ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;propan-2-olate;titanium(4+) | 374566-91-3

• 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: 2,4-Ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;propan-2-olate;titanium(4+)
• CAS: 374566-91-3
• 化学式: C₄₀H₆₈N₂O₄Ti
• 分子量: 688.871
• InChiKey: YCASNTUNOGVGIC-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  47
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  98.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2,4-Ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;propan-2-olate;titanium(4+) 、 3-羟基-1-甲基-,碘化吡啶嗡 以 乙腈 为溶剂， 以74%的产率得到
  参考文献：
  名称：

  Cationic phenolato titanium(IV) complexes of enhanced solubility as active and biologically accessible anti-tumor compounds

  摘要：

  Cationic titanium(IV) phenolato complexes with a pyridinium ligand were synthesized from their iso-propoxo precursors, and featured improved solubility in water/DMSO solutions. High cytotoxicity was recorded toward HT-29 cells, often higher than that of cisplatin. Marked activity enhancement was observed upon substitution with pyridinium ligand, which improved the complexes biological accessibility. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2015.04.023
• 作为产物：
  描述：

  titanium(IV) isopropylate 、 N,N'-dimethyl-N,N'-bis(3,5-di-tert-butyl-2-hydroxybenzyl)-1,2-diaminoethane 以 not given 为溶剂， 以99%的产率得到2,4-Ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;propan-2-olate;titanium(4+)
  参考文献：
  名称：

  基于非茂金属非二酮的活性细胞毒性试剂明确定义的四齿双（苯酚）配体的 C2-对称钛配合物

  摘要：

  一类新的基于非 Cp 的非二酮基 C2 对称八面体 Ti（IV）配合物的双阴离子二胺双（苯酚）配体，它们可以作为单一异构体以定量产率方便地获得，对结肠和结肠产生可观的细胞毒性。具有非转铁蛋白依赖性细胞渗透机制的卵巢细胞。配体结构特征（包括空间需求、对称性和芳香性）强烈影响活性，支持其在生物作用机制中的作用。

  DOI：

  10.1021/ja0753086

文献信息

• Achiral Tetrahydrosalen Ligands for the Synthesis of <i>C</i>₂-Symmetric Titanium Complexes:  A Structure and Diastereoselectivity Study
  作者：Jaume Balsells、Patrick J. Carroll、Patrick J. Walsh

  DOI：10.1021/ic010456x

  日期：2001.10.1

  Achiral tetrahydrosalen ligands have been employed in the synthesis of chiral C-2-symmetric titanium complexes. When combined with tetrahydrosalen ligands 2a and 2b, titanium tetraisopropoxide liberated 2 equiv of isopropyl alcohol and generated the (tetrahydrosalen)Ti(O-i-Pr)(2) complexes 3a and 3b. These complexes were shown to be C-2-symmetric by H-1 and C-13H-1} NMR spectrometry and X-ray crystallography. X-ray structures of 3a and 3b indicate that the bonding of the tetrahydrosalen ligand to titanium is different than the bonding of salen ligands to titanium. Whereas salen ligands usually bind to titanium in a planar arrangement, the tetrahydrosalen is bonded with the phenoxide oxygens mutually trans. When bound in this fashion, the nitrogens of the tetrahydrosalen ligand and the titanium become stereogenic centers. The use of titanium complexes of high enantiopurity in the generation of tetrahydrosalen titanium adducts resulted in a maximum diastereoselectivity of 2:1. The diastereoselectivity obtained using chiral titanium alkoxide complexes was greater than the diastereoselectivity observed when a tetrahydrosalen ligand derived from (SS)-trans-diaminocyclohexane was employed.