CR2039 | 143330-46-5

• 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: CR2039
• 英文别名: 4-(1H-tetrazol-5-yl)-N-<4-(1H-tetrazol-5-yl)phenyl>benzamide, disodium salt；N-4-(1H-tetrazol-5-yl)phenyl-4-(1H-tetrazol-5-yl)benzamide sodium salt；N-4-(1H-tetrazol-5-yl)phenyl-4-(1H-tetrazol-5-yl)benzamide disodium salt；andolast di-sodium salt；4-(1H-tetrazol-5-yl)-N-[4-(1H-tetrazol-5-yl)phenyl]benzamide, disodium salt
• CAS: 143330-46-5
• 化学式: C₁₅H₉N₉O*2Na
• 分子量: 377.276
• InChiKey: VJBGMQHAICDVEP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.44
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  134.64
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  CR2039 以 丙醇 、 水 为溶剂， 以79%的产率得到N-4-(1H-tetrazol-5-yl)phenyl-4-(1H-tetrazol-5-yl)benzamide disodium salt penta-hydrate
  参考文献：
  名称：

  NEW CRYSTALLINE AND STABLE FORM OF ANDOLAST

  摘要：

  本文描述了一种新的晶体形态A的安多拉斯特二钠盐，属于三斜晶系，具有在98-112℃时的热事件，以及在约400℃时分解熔化的特性（DSC）。安多拉斯特二钠盐的A型晶体形态是一种不吸湿的固体，其稳定性令人惊讶，能够在一定范围的温度和湿度条件下保持稳定，适合于普通储存条件。此外，其稳定性还可以在化学制造和制药过程中保持一致性和可重复性，并且相比于高度吸湿的固体，使用更具可行性和更经济的条件。

  公开号：

  US20070149586A1

文献信息

• Synthesis, structural features and luminescence properties of a 1-D poly(azolato)-based coordination polymer
  作者：Valentina Colombo、Angelo Maspero、Luca Nardo、Alessia Aprea、Fátima Linares、Alessandro Cimino、Simona Galli

  DOI：10.1016/j.poly.2015.03.021

  日期：2015.5

  The novel coordination polymer [Mn(Andolast)(H2O)] was isolated in the form of air- and moisture-stable polycrystalline powders by reacting Mn(CH3COO)(2)center dot 4H(2)O and the sodium salt of N-4-(1H-tetrazol-5-yl)phenyl-4-(1H-tetrazol-5-yl) benzamide (Na(2)Andolast). The crystal structure of [Mn(Andolast)(H2O)], determined by powder X-ray diffraction (PXRD) structure solution methods, is composed by 1-D double-chain motifs. The thermal behavior of [Mn(Andolast)(H2O)] was investigated by coupling thermal analyses to variable-temperature PXRD: water evolution takes place in the range 80-250 degrees C with no change of the unit cell parameters up to 180 degrees C; at 200 degrees C, a low-crystallinity phase is formed, surviving up to 300 degrees C. The electronic transition spectroscopic properties of both Na2Andolast and the coordination polymer were assessed, with particular care to luminescence: [Mn(Andolast)(H2O)] is luminescent already at room temperature, even if its emission is reduced with respect to that of Na(2)Andolast, mainly as a consequence of the enhanced rate of non-radiative decays. (C) 2015 Elsevier Ltd. All rights reserved.
• A new crystalline and stable form of andolast
  申请人：ROTTAPHARM S.P.A.

  公开号：EP1845093B1

  公开（公告）日：2009-06-10