(2-hydroxyethyl)trimethylammonium 4-(azulen-2-ylmethyl)-2-β-D-glucopyranosylphenolate hydrate | 918802-71-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (2-hydroxyethyl)trimethylammonium 4-(azulen-2-ylmethyl)-2-β-D-glucopyranosylphenolate hydrate
• 英文别名: 4-(azulen-2-ylmethyl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenolate;2-hydroxyethyl(trimethyl)azanium;hydrate
• CAS: 918802-71-8
• 化学式: C₅H₁₄NO*C₂₃H₂₃O₆*H₂O
• 分子量: 517.62
• InChiKey: LYWGGFHGTJFZDC-OFCBWIOUSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.17
• 重原子数：
  37
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  134
• 氢给体数：
  6
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  (2-hydroxyethyl)trimethylammonium 4-(azulen-2-ylmethyl)-2-β-D-glucopyranosylphenolate 在 水 作用下， 反应 168.0h， 生成 (2-hydroxyethyl)trimethylammonium 4-(azulen-2-ylmethyl)-2-β-D-glucopyranosylphenolate hydrate
  参考文献：
  名称：

  EP1908757

  摘要：

  公开号：

文献信息

• Choline Salt Crystal of Azulene Compound
  申请人：Imamura Masakazu

  公开号：US20090182039A1

  公开（公告）日：2009-07-16

  A choline salt crystal of (1S)-1,5-anhydro-1-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-D-glucitol which shows an endothermic peak at 194 to 198° C. as measured by differential scanning calorimetry (DSC analysis) and shows main peaks at about 2θ (°) 5.58, 14.72, 16.80, 17.82, 21.02, and 22.46 as measured by X-ray powder diffraction. Thus, a crystal of an azulene compound can be produced which is in a single crystal form, has a constant quality, can be produced with good reproducibility, can be provided stably as a crystal of an drug substance for use in the preparation of a pharmaceutical and is excellent in storage stability.

  一种胆碱盐晶体，化学式为(1S)-1,5-去水-1-[5-(偏二氢芴-2-甲基)-2-羟基苯基]-D-葡萄糖醇，通过差示扫描量热法（DSC分析）在194到198°C之间显示出一个吸热峰，在X射线粉末衍射测量中显示主要峰位于2θ（°）5.58、14.72、16.80、17.82、21.02和22.46左右。因此，可以制备出一种单晶形式的偏二氢芴化合物晶体，具有恒定的质量，可以具有良好的再现性，可以稳定地提供作为药物物质的晶体用于制备制药品，且具有优异的储存稳定性。
• CHOLINE SALT CRYSTAL OF AZULENE COMPOUND
  申请人：Astellas Pharma Inc.

  公开号：EP1908757A1

  公开（公告）日：2008-04-09

  A choline salt crystal of (1S)-1,5-anhydro-1-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-D-glucitol which shows an endothermic peak at 194 to 198°C as measured by differential scanning calorimetry (DSC analysis) and shows main peaks at about 2θ (°) 5.58, 14.72, 16.80, 17.82, 21.02, and 22.46 as measured by X-ray powder diffraction. Thus, a crystal of an azulene compound can be produced which is in a single crystal form, has a constant quality, can be produced with good reproducibility, can be provided stably as a crystal of an drug substance for use in the preparation of a pharmaceutical and is excellent in storage stability.

  一种(1S)-1,5-脱水-1-[5-(偶氮烯-2-基甲基)-2-羟基苯基]-D-葡萄糖醇的胆碱盐晶体，通过差示扫描量热法（DSC 分析）测量，在 194 至 198°C 处显示一个内热峰，通过 X 射线粉末衍射测量，在约 2θ (°) 5.58、14.72、16.80、17.82、21.02 和 22.46 处显示主峰。因此，可以制备出单晶形式的偶氮烯化合物晶体，其质量稳定，可重复性好，可以稳定地作为药物物质的晶体提供，用于制备药品，并且储存稳定性极佳。