2-[[(2-Hydroxy-3-methoxy-5-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-6-methoxy-4-methylphenol | 1421471-12-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-[[(2-Hydroxy-3-methoxy-5-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-6-methoxy-4-methylphenol
• 英文别名: 2-[[(2-hydroxy-3-methoxy-5-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-6-methoxy-4-methylphenol
• CAS: 1421471-12-6
• 化学式: C₂₄H₃₄N₂O₅
• 分子量: 430.544
• InChiKey: CWQRRNCZIORGIM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  31
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  74.6
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  甲醇 、 manganese(II) bromide tetrahydrate 、 2-[[(2-Hydroxy-3-methoxy-5-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-6-methoxy-4-methylphenol 在 三乙胺 作用下， 反应 4.0h， 以53%的产率得到
  参考文献：
  名称：

  Ferromagnetic Dinuclear Mixed-Valence Mn(II)/Mn(III) Complexes: Building Blocks for the Higher Nuclearity Complexes. Structure, Magnetic Properties, and Density Functional Theory Calculations

  摘要：

  A series of six mixed-valence Mn(II)/Mn(III) dinuclear complexes were synthesized and characterized by X-ray diffraction. The reactivity of the complexes was surveyed, and structures of three additional trinuclear mixed-valence Mn(III)/Mn(II)/Mn(III) species were resolved. The magnetic properties of the complexes were studied in detail both experimentally and theoretically. All dinuclear complexes show ferromagnetic intramolecular interactions, which were justified on the basis of the electronic structures of the Mn(II) and Mn(III) ions. The large Mn(II)-O-Mn(III) bond angle and small distortion of the Mn(II) cation from the ideal square pyramidal geometry were shown to enhance the ferromagnetic interactions since these geometrical conditions seem to favor the orthogonal arrangement of the magnetic orbitals.

  DOI：

  10.1021/ic302731z
• 作为产物：
  描述：

  N-(2-氨基乙基)吗啉 、 聚合甲醛 、 2-甲氧基-4-甲基苯酚 以 neat (no solvent) 为溶剂， 反应 1.5h， 以67%的产率得到2-[[(2-Hydroxy-3-methoxy-5-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-6-methoxy-4-methylphenol
  参考文献：
  名称：

  Ferromagnetic Dinuclear Mixed-Valence Mn(II)/Mn(III) Complexes: Building Blocks for the Higher Nuclearity Complexes. Structure, Magnetic Properties, and Density Functional Theory Calculations

  摘要：

  A series of six mixed-valence Mn(II)/Mn(III) dinuclear complexes were synthesized and characterized by X-ray diffraction. The reactivity of the complexes was surveyed, and structures of three additional trinuclear mixed-valence Mn(III)/Mn(II)/Mn(III) species were resolved. The magnetic properties of the complexes were studied in detail both experimentally and theoretically. All dinuclear complexes show ferromagnetic intramolecular interactions, which were justified on the basis of the electronic structures of the Mn(II) and Mn(III) ions. The large Mn(II)-O-Mn(III) bond angle and small distortion of the Mn(II) cation from the ideal square pyramidal geometry were shown to enhance the ferromagnetic interactions since these geometrical conditions seem to favor the orthogonal arrangement of the magnetic orbitals.

  DOI：

  10.1021/ic302731z

文献信息

• Two<i>C</i>₃-Symmetric Dy₃^IIIComplexes with Triple Di-μ-methoxo-μ-phenoxo Bridges, Magnetic Ground State, and Single-Molecule Magnetic Behavior
  作者：Mikko M. Hänninen、Antonio J. Mota、Daniel Aravena、Eliseo Ruiz、Reijo Sillanpää、Agustín Camón、Marco Evangelisti、Enrique Colacio

  DOI：10.1002/chem.201402392

  日期：2014.7.1

  repulsion from the coordinating oxygen atom with the shortest DyO distance, the local magnetic moments are oriented almost perpendicular to the Dy3 plane, thus leading to a paramagnetic ground state. CASSCF plus restricted active space state interaction (RASSI) calculations also show that the ground and first excited state of the DyIII ions are separated by approximately 150 and 177 cm−1, for Dy3⋅[BPh4]

  两个系列的同构Ç 3 -对称LN 3络合物LN 3 ⋅ [BPH 4 ]和LN 3 ⋅ 0.33 [LN（NO 3）6 ]（其中LN III = Gd和DY）已从氨基双制备（苯酚）配体。透视的研究表明，LN III离子由一个连接μ 2 -phenoxo和两个μ 3 -methoxo桥，从而导致双六角锥LN 3 ö 5桥接芯，其中LN III离子表现出双三角棱镜的几何形状。磁化率研究和从头算起的完整活动空间自洽场（CASSCF）计算表明，在基态具有高轴向各向异性的Dy III离子之间的磁耦合反铁磁非常弱，并且本质上主要是偶极子。为了减少从具有最短的Dy的配位性氧原子的电子斥力 Ó距离，局部磁矩取向几乎垂直于镝3平面，从而导致顺磁基态。CASSCF加上受限的活动空间状态相互作用（RASSI）计算也表明Dy III的基态和第一激发态离子被大致150和177厘米分离-1，对于镝3 ⋅ [BPH 4
• Experimental and Computational Study of Unique Tetranuclear µ ₃ ‐Chloride and µ‐Phenoxo/Chloro‐Bridged Defective Dicubane Cobalt(II) Clusters
  作者：Mikko. M. Hänninen、Juha Välivaara、Joan Cano、Reijo Sillanpää、Enrique Colacio

  DOI：10.1002/ejic.201501190

  日期：2016.3

  solid-state structures of the complexes were determined by single-crystal X-ray diffraction. The cores of the cluster compounds can be defined as a two-vertex-deficient dicubane geometry (pseudo-dicubane). In the central unit, the cobalt(II) cations are linked through phenoxide oxygen (outer bridges) and chloride anions (inner bridges), previously unprecedented in this type of cobalt cluster. The magnetic

  使用多齿二氨基双酚配体制备了两个四核 CoII 簇 [Co4(L)2(μ3-Cl)2Cl2]。配合物的固态结构由单晶 X 射线衍射确定。簇状化合物的核心可以定义为两个顶点缺陷的双立方几何形状（伪双立方）。在中央单元中，钴 (II) 阳离子通过苯氧氧（外桥）和氯阴离子（内桥）连接，这在此类钴簇中是前所未有的。通过实验和计算方法研究了磁性。通过组合使用技术，我们能够确定由晶体学上不同的钴 (II) 阳离子之间的不同桥接片段介导的分子内磁交换耦合的性质和强度。
• Ferromagnetic Dinuclear Mixed-Valence Mn(II)/Mn(III) Complexes: Building Blocks for the Higher Nuclearity Complexes. Structure, Magnetic Properties, and Density Functional Theory Calculations
  作者：Mikko M. Hänninen、Juha Välivaara、Antonio J. Mota、Enrique Colacio、Francesc Lloret、Reijo Sillanpää

  DOI：10.1021/ic302731z

  日期：2013.2.18

  A series of six mixed-valence Mn(II)/Mn(III) dinuclear complexes were synthesized and characterized by X-ray diffraction. The reactivity of the complexes was surveyed, and structures of three additional trinuclear mixed-valence Mn(III)/Mn(II)/Mn(III) species were resolved. The magnetic properties of the complexes were studied in detail both experimentally and theoretically. All dinuclear complexes show ferromagnetic intramolecular interactions, which were justified on the basis of the electronic structures of the Mn(II) and Mn(III) ions. The large Mn(II)-O-Mn(III) bond angle and small distortion of the Mn(II) cation from the ideal square pyramidal geometry were shown to enhance the ferromagnetic interactions since these geometrical conditions seem to favor the orthogonal arrangement of the magnetic orbitals.