N-(2-hydroxybenzyl)-1,4,7-triazacyclononane | 141213-09-4

• 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: N-(2-hydroxybenzyl)-1,4,7-triazacyclononane
• 英文别名: 2-[(1,4,7-Triazonan-1-yl)methyl]phenol；2-(1,4,7-triazonan-1-ylmethyl)phenol
• CAS: 141213-09-4
• 化学式: C₁₃H₂₁N₃O
• 分子量: 235.329
• InChiKey: ZJICWDCZPLJTBC-UHFFFAOYSA-N

物化性质

• 沸点：
  392.8±32.0 °C(Predicted)
• 密度：
  1.071±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  47.5
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-(2-hydroxybenzyl)-1,4,7-triazacyclononane 在 盐酸 、 水 、 potassium carbonate 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 2.08h， 生成
  参考文献：
  名称：

  [EN] IRON(III) MACROCYCLIC COMPLEXES WITH MIXED HYROXYL PENDANTS AS MRI CONTRAST AGENTS
  [FR] COMPLEXES MACROCYCLIQUES DE FER(III) PRÉSENTANT DES GROUPES PENDANTS HYDROXYLE EN TANT QU'AGENTS DE CONTRASTE POUR IRM

  摘要：

  The present application describes novel Fe(III) macrocyclic complexes that have hydroxy pendants with a third anionic ancillary group for improved MR imaging in vivo. The complexes have the following general structure:(I) or (II) where high spin Fe(III) is chelated thereto. The present application also describes novel Fe(III) macrocyclic complexes that have hydroxypropyl pendants with a third anionic ancillary group for improved MR imaging in vivo. The complexes have the following general structure.

  公开号：

  WO2022204065A1
• 作为产物：
  描述：

  水杨醛 、 1,4,7-三氮杂环壬烷 在 溶剂黄146 、 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 生成 N-(2-hydroxybenzyl)-1,4,7-triazacyclononane
  参考文献：
  名称：

  [EN] IRON(III) MACROCYCLIC COMPLEXES WITH MIXED HYROXYL PENDANTS AS MRI CONTRAST AGENTS
  [FR] COMPLEXES MACROCYCLIQUES DE FER(III) PRÉSENTANT DES GROUPES PENDANTS HYDROXYLE EN TANT QU'AGENTS DE CONTRASTE POUR IRM

  摘要：

  The present application describes novel Fe(III) macrocyclic complexes that have hydroxy pendants with a third anionic ancillary group for improved MR imaging in vivo. The complexes have the following general structure:(I) or (II) where high spin Fe(III) is chelated thereto. The present application also describes novel Fe(III) macrocyclic complexes that have hydroxypropyl pendants with a third anionic ancillary group for improved MR imaging in vivo. The complexes have the following general structure.

  公开号：

  WO2022204065A1

文献信息

• The monofunctionalized 1,4,7-triazacyclononane derivatives 1,4,7-triazacyclononane-N-acetate (L1) and N-(2-hydroxybenzyl-1,4,7-triazacyclononane (HL2) and their complexes with vanadium(IV)/(V). Localized and delocalized electronic structures in compounds containing the mixed valent [OVIVOVVO]3+ core
  作者：Daniela Schulz、Thomas Weyhermüller、Karl Wieghardt、Bernhard Nuber

  DOI：10.1016/0020-1693(95)04537-6

  日期：1995.12

  synthesized. Complexes 2, 3, 6 and 7 have been characterized by single crystal X-ray crystallography. Crystal data: 2, space group P21c,a=9.944(4),b=6.701(3),c=18.207(8)A, β=102.88(3)°, V=1182.7 A3, Z=4, Dcalc=1.51 g cm−3, R=0.049 based on 4760 reflections; 3, space group Pbca, a=11.003(6), b=14.295(7), c=20.21(1) A, V=3178.8 A3, Z=8, Dcalc=1,50 g cm−3, R=0.057 based on 1049 reflections; 6, space Pbcn, a=12

  四齿侧链大环1,4,7-三氮杂环壬烷-N-乙酸酯（L1）和N-（2-羟基苄基）-1,4,7-三氮杂环壬烷（HL2）的合成及其与钒（IV）的配位化学和（V）被报告。下列单核物质已制备并通过紫外-可见光谱，红外光谱进行了表征：[L1VIVO（NCS）]（1），[L1VO2]·H2O（2），[L2VO（NCS）]（3），[L2VO（NCS） ）] Cl（4）和[L2VO2]（5）。另外，已经合成了双核混合价络合物[L21V2O3] Br（6），[L22V2O3]（ClO4）·0.5丙酮（7）和均价络合物[L22V2O3]（ClO4）2（8）。配合物2、3、6和7已经通过单晶X射线晶体学表征。晶体数据：2，空间群P21c，a = 9.944（4），b = 6.701（3），c = 18.207（8）A，β= 102.88（3）°，V = 1182.7 A3，Z = 4，Dcalc = 1.51 g
• Flassbeck, C.; Wieghardt, K., Zeitschrift fur Anorganische und Allgemeine Chemie
  作者：Flassbeck, C.、Wieghardt, K.

  DOI：——

  日期：——
• First-row transition-metal complexes of mixed ‘pendant-arm’ derivatives of 1,4,7-triazacyclononane containing phenolate and carboxylate functional groups
  作者：Claudia Stockheim、Ludger Hoster、Thomas Weyhermüller、Karl Wieghardt、Bernhard Nuber

  DOI：10.1039/dt9960004409

  日期：——

  Three mixed pendant-arm azamacrocylic ligands of the 1,4,7-triazacyclononane backbone containing one N-bound phenolate and one or two N-bound carboxylate functionalities have been synthesized, namely 4-(3-tert-butyl-2-hydroxybenzyl)-1,4,7-triazacyclononane-1-acetate(2-), [L(1)](2-), 7-(3-tert-butyl-2-hydroxybenzyl)-1,4,7-triazacyclononane-1,4-diacetate(3-), [L(2)](3-), and 7-(2-hydroxybenzyl)-1,4,7-triazacyclononane-1,4-diacetate(3-), [L(3)](3-). Their co-ordination chemistry with Fe-III, V-III, V-IV, Mn-III and Co-III has been investigated and the following complexes have been prepared as crystalline solids: [Fe-III(L(1))Cl] 1, [Fe(III)L(1)(H2PO4)] 2, [Fe(2)(III)L(2)(1)(mu-O)]. H2O 3, [V(III)L(2)]. 1.5H(2)O 4, [(VO)-O-IV(H(2)L)] 5, [Mn(III)L(2)]. 2H(2)O 6, [Fe(III)L(2)]. 1.5H(2)O 7, [Co(III)L(2)] 8, [Fe(III)L(3)]. 2H(2)O 9 and [Co(III)L(3)]. 3H(2)O 10. Electronic spectra, magnetic properties and the electrochemistry of the new complexes are reported The crystal structures 3, 4, 7 and 10 have been determined by X-ray crystallography.
• Schulz, Daniela; Weyhermueller, Thomas; Wieghardt, Karl, Inorganica Chimica Acta, 1996, vol. 246, # 1-2 SPEC. ISSUE, p. 387 - 394
  作者：Schulz, Daniela、Weyhermueller, Thomas、Wieghardt, Karl、Butzlaff, Christian、Trautwein

  DOI：——

  日期：——
• [EN] IRON(III) MACROCYCLIC COMPLEXES WITH MIXED HYROXYL PENDANTS AS MRI CONTRAST AGENTS<br/>[FR] COMPLEXES MACROCYCLIQUES DE FER(III) PRÉSENTANT DES GROUPES PENDANTS HYDROXYLE EN TANT QU'AGENTS DE CONTRASTE POUR IRM
  申请人：[en]THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

  公开号：WO2022204065A1

  公开（公告）日：2022-09-29

  The present application describes novel Fe(III) macrocyclic complexes that have hydroxy pendants with a third anionic ancillary group for improved MR imaging in vivo. The complexes have the following general structure:(I) or (II) where high spin Fe(III) is chelated thereto. The present application also describes novel Fe(III) macrocyclic complexes that have hydroxypropyl pendants with a third anionic ancillary group for improved MR imaging in vivo. The complexes have the following general structure.