deuterated ammonium formate

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: deuterated ammonium formate
• 英文别名: ammonium formate-d5；Formic acid-d5 (ammonium salt)
• 化学式: CH₂O₂*H₃N
• 分子量: 68.0165
• InChiKey: VZTDIZULWFCMLS-AQOVZKNZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.26
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  41.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  甲酸-d2 、 deuterated ammonium formate 、 zinc(II) chloride 以 氘代甲醇 为溶剂， 反应 120.0h， 以65%的产率得到
  参考文献：
  名称：

  Temperature- and Pressure-Induced Phase Transitions in the Metal Formate Framework of [ND₄][Zn(DCOO)₃] and [NH₄][Zn(HCOO)₃]

  摘要：

  Vibrational properties and the temperature-induced phase transition mechanism have been studied in [NH4][Zn(HCOO)(3)] and [ND4][Zn(DCOO)(3)] metal organic frameworks by variable-temperature dielectric, IR, and Raman measurements. DFT calculations allowed proposing the detailed assignment of vibrational modes to respective motions of atoms in the unit cell. Temperature-dependent studies reveal a very weak isotopic effect on the phase transition temperature and confirm that ordering of ammonium cations plays a major role in the mechanism of the phase transition. We also present high-pressure Raman scattering studies on [ND4][Zn(DCOO)(3)]. The results indicate the rigidity of the formate ions and strong compressibility of the ZnO6 octahedra. They also reveal the onset of a pressure-induced phase transition at about 1.1 GPa. This transition has strong first-order character, and it is associated with a large distortion of the metal formate framework. Our data indicate the presence of at least two nonequivalent formate ions in the high-pressure structure with very different C-D bonds. The decompression experiment shows that the transition is reversible.

  DOI：

  10.1021/ic501074x
• 作为产物：
  描述：

  ammonium deuteroxide 、 甲酸-d2 以 氘代甲醇 、 水 为溶剂， 生成 deuterated ammonium formate
  参考文献：
  名称：

  Temperature- and Pressure-Induced Phase Transitions in the Metal Formate Framework of [ND₄][Zn(DCOO)₃] and [NH₄][Zn(HCOO)₃]

  摘要：

  Vibrational properties and the temperature-induced phase transition mechanism have been studied in [NH4][Zn(HCOO)(3)] and [ND4][Zn(DCOO)(3)] metal organic frameworks by variable-temperature dielectric, IR, and Raman measurements. DFT calculations allowed proposing the detailed assignment of vibrational modes to respective motions of atoms in the unit cell. Temperature-dependent studies reveal a very weak isotopic effect on the phase transition temperature and confirm that ordering of ammonium cations plays a major role in the mechanism of the phase transition. We also present high-pressure Raman scattering studies on [ND4][Zn(DCOO)(3)]. The results indicate the rigidity of the formate ions and strong compressibility of the ZnO6 octahedra. They also reveal the onset of a pressure-induced phase transition at about 1.1 GPa. This transition has strong first-order character, and it is associated with a large distortion of the metal formate framework. Our data indicate the presence of at least two nonequivalent formate ions in the high-pressure structure with very different C-D bonds. The decompression experiment shows that the transition is reversible.

  DOI：

  10.1021/ic501074x
• 作为试剂：
  描述：

  1,6-dibromoisoquinolin-3-amine 在 4-二甲氨基吡啶 、 四(三苯基膦)钯 、 deuterated ammonium formate 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 51.0h， 生成 tert-butyl 4-(4-((6-bromoisoquinolin-3-yl-1-d)carbamoyl)pyridin-2-yl)piperazine-1-carboxylate
  参考文献：
  名称：

  6-(5-MEMBERED HETEROARYL)ISOQUINOLIN-3-YL CARBOXAMIDES AND PREPARATION AND USE THEREOF

  摘要：

  揭示了用于治疗各种疾病和病理的异喹啉化合物。更具体地，本公开涉及使用异喹啉化合物或其类似物，治疗由Wnt途径信号激活所特征化的疾病（例如癌症、异常细胞增殖、血管生成、阿尔茨海默病、肺部疾病、炎症、自身免疫疾病和骨关节炎），以及通过Wnt途径信号介导的细胞事件的调节，以及与DYRK1A过表达相关的神经状况/疾病/疾病。

  公开号：

  US20190119263A1

文献信息

• Temperature- and Pressure-Induced Phase Transitions in the Metal Formate Framework of [ND₄][Zn(DCOO)₃] and [NH₄][Zn(HCOO)₃]
  作者：Mirosław Mączka、Paweł Kadłubański、Paulo Tarso Cavalcante Freire、Bogusław Macalik、Waldeci Paraguassu、Krysztof Hermanowicz、Jerzy Hanuza

  DOI：10.1021/ic501074x

  日期：2014.9.15

  Vibrational properties and the temperature-induced phase transition mechanism have been studied in [NH4][Zn(HCOO)(3)] and [ND4][Zn(DCOO)(3)] metal organic frameworks by variable-temperature dielectric, IR, and Raman measurements. DFT calculations allowed proposing the detailed assignment of vibrational modes to respective motions of atoms in the unit cell. Temperature-dependent studies reveal a very weak isotopic effect on the phase transition temperature and confirm that ordering of ammonium cations plays a major role in the mechanism of the phase transition. We also present high-pressure Raman scattering studies on [ND4][Zn(DCOO)(3)]. The results indicate the rigidity of the formate ions and strong compressibility of the ZnO6 octahedra. They also reveal the onset of a pressure-induced phase transition at about 1.1 GPa. This transition has strong first-order character, and it is associated with a large distortion of the metal formate framework. Our data indicate the presence of at least two nonequivalent formate ions in the high-pressure structure with very different C-D bonds. The decompression experiment shows that the transition is reversible.