1-羟基-2,8,9-三氧杂-5-氮杂-1-锗杂双环(3.3.3)十一烷 | 71682-43-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 1-羟基-2,8,9-三氧杂-5-氮杂-1-锗杂双环(3.3.3)十一烷
• 中文别名: 四唑并[1,5-a]嘧啶-6-甲腈,7-氨基-
• 英文名称: 4,6,11-trioxa-1-aza-5λ³-germabicyclo[3.3.3]undecane,hydrate
• 英文别名: 1-hydroxy-5-aza-2,8,9-oxa-1-germatricycloundecane；1-hydroxygermatrane；1-germatranol；germatranol；1-Hydroxygermatran；Hydroxygermatran
• CAS: 71682-43-4
• 化学式: C₆H₁₃GeNO₄
• mdl: MFCD00804771
• 分子量: 235.764
• InChiKey: IKQMAJLKJYDQNU-UHFFFAOYSA-N

物化性质

• 熔点：
  156-157 °C
• 沸点：
  233.2±50.0 °C(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.21
• 重原子数：
  12.0
• 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：
  51.16
• 氢给体数：
  1.0
• 氢受体数：
  5.0

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  ammonium chloride 、 1-羟基-2,8,9-三氧杂-5-氮杂-1-锗杂双环(3.3.3)十一烷 以 not given 为溶剂， 生成 1-Chlorgermatran
  参考文献：
  名称：

  New method of synthesis 1-halogermatranes, germatranyl esters of H-O acids, and their stereoelectronic structure

  摘要：

  A fundamentally new method for the synthesis of 1-halogermatranes and germatranyl esters of oxygen-containing acids has been developed. Using this method germatranes XGe(OCH(2)CH(2))(3)N (X = Hal, ClO(4))were synthesized, their elemental analysis was determined, and their stereoelectronic structure was studied by the methods of multinuclear NMR, mass spectrometry, and IR spectroscopy. The obtained data correlate with the results of quantum chemical calculations.

  DOI：

  10.1134/s1070363208120086
• 作为产物：
  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

文献信息

• Vibrational spectra and electronic structure of germatranols (HO)4 − n Ge(OCH2CH2)nNR3 − n (R = H; n = 1–3) with transannular Ge⋯N bonding
  作者：I.S. Ignatyev、G.S. Samokhin、T.A. Kochina、V.V. Belyaeva、S.Ya. Khaikin、M. Montejo、J.J. López González、M.G. Voronkov

  DOI：10.1016/j.jorganchem.2012.12.036

  日期：2013.12

  Series of germatrane compounds with OH functionality and Ge center dot center dot center dot N transannular bonding, i.e. 1-germatranol (I), 1,1-quasigermatranol (II) and 1,1,1-hypogermatranol (III) with general formula (HO)(4) (-) Ge-n(OCH2CH2)(n)NR3 (-) (n) (R = H, Me; n = 1-3) are synthetized and their solid state IR spectra are recorded. Equilibrium structures and vibrational spectra of monomeric and centrosymmetric dimeric species of these compounds are predicted by the DFT B3LYP/aug-cc-pVDZ method. The assignment of the vibrational spectra of I-III was carried out based on theoretical IR spectra scaled with factors obtained earlier for halogermatranes to take account of the substantial and systematic discrepancy between Ge center dot center dot center dot N interatomic distance of the gas phase and theoretical predictions on the one hand and X-ray solid state data on the other. Dimeric models provide a good agreement between experimental and predicted frequencies, including GeOH bending modes, of I, crystalline state of which is formed by dimers, and slightly worse for II, in which some weaker O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds are not considered in the dimeric model.However, this model for III is poor since it does not take into account hydrogen bonding of "free" OH and NH2 groups. Despite the steady decrease of the Ge center dot center dot center dot N interatomic distance, corresponding frequencies demonstrate the substantial increase on going from I to II and practically no increase from II to III. (C) 2013 Elsevier B. V. All rights reserved.
• NASIM, MOHAMMED;LIVANTSOVA, L. I.;ZAITSEVA, G. S.;LORBERTH, J., J. ORGENOMET. CHEM., 403,(1991) N-2, C. 85-91
  作者：NASIM, MOHAMMED、LIVANTSOVA, L. I.、ZAITSEVA, G. S.、LORBERTH, J.

  DOI：——

  日期：——
• GAR, T. K.;XROMOVA, N. YU.;TANDURA, S. N.;MIRONOV, V. F., ZH. OBSHCH. XIMII, 1983, 53, N 8, 1800-1807
  作者：GAR, T. K.、XROMOVA, N. YU.、TANDURA, S. N.、MIRONOV, V. F.

  DOI：——

  日期：——
• MIRONOV, V. F.;GAR, T. K.;XROMOVA, N. YU.;FRID, O. D., ZH. OBSHCH. XIMII, 1986, 56, N 3, 638-641
  作者：MIRONOV, V. F.、GAR, T. K.、XROMOVA, N. YU.、FRID, O. D.

  DOI：——

  日期：——
• LUKEVITS, EH. YA.;GERMANE, S. K.;ZIDERMANE, A. A.;DAUVARTE, A. ZH.;KRAVCH+, XIM.-FARMATS. ZH., 1984, 18, N 2, 154-159
  作者：LUKEVITS, EH. YA.、GERMANE, S. K.、ZIDERMANE, A. A.、DAUVARTE, A. ZH.、KRAVCH+

  DOI：——

  日期：——