N2,N2'-(ethane-1,2-diyl)bis(6-chloro-N4,N4-diethyl-N2-methyl-1,3,5-triazine-2,4-diamine) | 1073768-60-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: N2,N2'-(ethane-1,2-diyl)bis(6-chloro-N4,N4-diethyl-N2-methyl-1,3,5-triazine-2,4-diamine)
• CAS: 1073768-60-1
• 化学式: C₁₈H₃₀Cl₂N₁₀
• 分子量: 457.409
• InChiKey: IEQWQNGVLHZRBO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.63
• 重原子数：
  30.0
• 可旋转键数：
  11.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  90.3
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  N2,N2'-(ethane-1,2-diyl)bis(6-chloro-N4,N4-diethyl-N2-methyl-1,3,5-triazine-2,4-diamine) 、 N-甲基羟胺盐酸盐 在 sodium hydroxide 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 24.0h， 以51%的产率得到C₂₀H₃₈N₁₂O₂
  参考文献：
  名称：

  约束的乙烯桥联双（羟基氨基-1,3,5-三嗪）四齿配体的合成和构象分析; 刚性双核Ti（IV）配合物的结构

  摘要：

  Ethylene-bridged bis(hydroxylamino-1,3,5-triazine) compounds, that may serve as tetradentate ligands, were synthesized in three steps from 2,4,6-trichloro-1,3,5-triazine. These compounds demonstrate different rotation restrictions around the C-Ar-N bonds due to their distinctive electronic structure as apparent from their resonative contributors. A dinuclear complex Ti-2(mu-L)(2)(OiPr)(4) (L = bis(triazine)) was synthesized where each octahedral Ti(IV) center is also bound to two isopropoxo groups. The complex rigidity is manifested in a significant deviation from planarity of the aromatic systems, and relatively long Ti-N bonds compared to mononuclear analogous complexes. Increased ligand lability in this complex brings about diminished cytotoxicity toward colon and ovarian cells.

  DOI：

  10.1021/jo800966s
• 作为产物：
  描述：

  4,6-二氯-N,N-二乙基-1,3,5-三嗪-2-胺 、 N,N'-二甲基乙二胺 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以65%的产率得到N2,N2'-(ethane-1,2-diyl)bis(6-chloro-N4,N4-diethyl-N2-methyl-1,3,5-triazine-2,4-diamine)
  参考文献：
  名称：

  约束的乙烯桥联双（羟基氨基-1,3,5-三嗪）四齿配体的合成和构象分析; 刚性双核Ti（IV）配合物的结构

  摘要：

  Ethylene-bridged bis(hydroxylamino-1,3,5-triazine) compounds, that may serve as tetradentate ligands, were synthesized in three steps from 2,4,6-trichloro-1,3,5-triazine. These compounds demonstrate different rotation restrictions around the C-Ar-N bonds due to their distinctive electronic structure as apparent from their resonative contributors. A dinuclear complex Ti-2(mu-L)(2)(OiPr)(4) (L = bis(triazine)) was synthesized where each octahedral Ti(IV) center is also bound to two isopropoxo groups. The complex rigidity is manifested in a significant deviation from planarity of the aromatic systems, and relatively long Ti-N bonds compared to mononuclear analogous complexes. Increased ligand lability in this complex brings about diminished cytotoxicity toward colon and ovarian cells.

  DOI：

  10.1021/jo800966s