1-hydroxygermatrane monohydrate | 101182-23-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1-hydroxygermatrane monohydrate
• 英文别名: 1-(hydroxy)germatrane*water；1-germatranol monohydrate；1-germatranol hydrate
• CAS: 101182-23-4
• 化学式: C₆H₁₃GeNO₄*H₂O
• 分子量: 253.779
• InChiKey: BHGDQKWXXVBEEH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.03
• 重原子数：
  13.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  82.66
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-hydroxygermatrane monohydrate 以 neat (no solvent) 为溶剂， 生成 1-羟基-2,8,9-三氧杂-5-氮杂-1-锗杂双环(3.3.3)十一烷
  参考文献：
  名称：

  Synthesis of 1-germatranol and its C-substituted derivatives

  摘要：

  DOI：

  10.1007/bf00962326
• 作为产物：
  描述：

  三乙醇胺 、 germanium dioxide 在 水 作用下， 以 水 为溶剂， 以99.2%的产率得到1-hydroxygermatrane monohydrate
  参考文献：
  名称：

  Synthesis of 1-germatranol and its C-substituted derivatives

  摘要：

  DOI：

  10.1007/bf00962326

文献信息

• Reaction of 1-germatranol hydrate with carboxylic acids
  作者：V. P. Baryshok、N. T. Z. Le

  DOI：10.1134/s1070363215120154

  日期：2015.12

  Reaction of 1-germatranol hydrate with carboxylic acids RCOOH (R = ClCH2, PhCH=CH, Ph, 2-FC6H4, 3-BrC6H4, 3-HOC6H4, 3-EtOC6H4) in protic (CH3OH, iso-C5H11OH) and aprotic polar solvent (CH3CN) is studied. 1-Acyloxygermatranes RC(O)OGe(OCHin2}CHin2})in3}N are formed in yields from 11 to ~100 % depending on the nature of the acid, solvent, duration of the process and the method of its completion. The

  1- germatranol水合物与羧酸RCOOH反应（R = CLCH 2，的PhCH = CH，pH值，2-FC 6 H ^ 4，3-BRC 6 ħ 4，3-HOC 6 ħ 4，3-EtOC 6 H ^ 4）在质子惰性（CH 3 OH，iso -C 5 H 11 OH）和非质子极性溶剂（CH 3CN）被研究。根据酸的性质，溶剂，过程的持续时间和制备方法的不同，可以形成产率为11％至〜100％的1-酰氧基香叶烷RC（O）OGe（OCH in2} CH in2}）in3} N它的完成。该反应在乙腈中最有效。它的拓扑化学完成（在真空中加热反应残留物）增加了1-酰氧基香叶素的产率。
• Structural Features of Silatranes and Germatranes
  作者：E. A. Chernyshev、S. P. Knyazev、V. N. Kirin、I. M. Vasilev、N. V. Alekseev

  DOI：10.1023/b:rugc.0000025170.06493.f9

  日期：2004.1

  In stabilization of the endo configuration of silatranes and germatranes, a major role is played not only by the Si (or Ge) and N atoms, but also by oxygen and other atoms of the atrane core, which is manifested in molecular orbital parameters. Calculation of the system of interacting methyltrimethoxysilane and trimethylamine shows that the energy of the system grows as the distance between the Si and N atoms is decreased from 5 to 2 Angstrom. The Si-N interaction in methylsilatrane, according to the calculations and precision X-ray diffraction studies, is the interaction of filled electronic shells and is electrostatic in nature. Analysis of the thermodynamic functions of formation of 1-methyl- and 1-hydroxysilatranes and -germatranes reveals an increase in the enthalpy and the decisive contribution of the entropy factors to stabilization of the reaction products. A H-1 NMR study of ethylgermatrane in aqueous solution revealed its equilibrium with the hydrolyzed form. The transition state in the first step of hydrolysis of methyl- and hydroxysilatranes and -germatranes was studied by methods of quantum chemistry (AM1, PM3; basis sets STO-3G, 6-31G, 6-31G*, 6-31G**; B3LYP method).
• 1-Acyloxygermatranes
  作者：V. P. Baryshok、L. N. Thuy Zang、M. G. Voronkov

  DOI：10.1134/s1070363213080045

  日期：2013.8

  A one-step method for the synthesis of 1-acyloxygermatranes RC(O)OGe(OCH2CH2)(3)N in the reaction of germanium dioxide with triethanolamine and a carboxylic acid was developed. 1-Acyloxygermatranes, including those containing biologically active acyloxy groups (R = 2-MeC6H4CH2OCH2, C6H5, 2-HOC6H4), were obtained with a 82-96.5% yield.
• BOPOHKOB, M. G.;OVCHINNIKOVA, Z. A.;ROMANENKO, L. S.;BARYSHOK, V. P., METALLOORGAN. XIMIYA, 2,(1989) N, S. 1308-1310
  作者：BOPOHKOB, M. G.、OVCHINNIKOVA, Z. A.、ROMANENKO, L. S.、BARYSHOK, V. P.

  DOI：——

  日期：——