硼酸 (H3B3O6) | 13460-51-0

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 各种混合金属/非金属
• 中文名称: 硼酸 (H3B3O6)
• 中文别名: 硼酸(H3B3O6)
• 英文名称: metaboric acid
• 英文别名: 2,4,6-trihydroxy-1,3,5,2,4,6-trioxatriborinane；Trihydroxy boroxine
• CAS: 13460-51-0
• 化学式: B₃H₃O₆
• 分子量: 131.453
• InChiKey: AIUDKCYIGXXGIL-UHFFFAOYSA-N

物化性质

• 密度：
  1.48±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -3.02
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  88.4
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  硼酸 (H3B3O6) 以 gaseous matrix 为溶剂， 生成 偏硼酸
  参考文献：
  名称：

  Infrared spectra of molecular B(OH)₃ and HOBO in solid argon

  摘要：

  Anhydrous B(OH)3 was pressed into a pellet and sublimed at room temperature under vacuum to give molecular B(OH)3 for argon matrix infrared study. The spectrum showed sharp fundamentals without the effect of hydrogen bonding observed in the solid. Fermi resonances were characterized for two fundamentals. The observed frequencies for B(OH)3 and the three deuterium substituted molecules are in agreement with values from self-consistent field/double zeta plus polarization (SCF/DZP) calculations allowing for appropriate scale factors. The major thermal decomposition products from pulsed laser evaporation of B(OH)3 were H2O, B2O3, and HOBO. Molecular HOBO was characterized by a strong 2020 cm−1 fundamental, which was confirmed by SCF/DZP calculations.

  DOI：

  10.1063/1.463545
• 作为产物：
  描述：

  硼酸 以 甲苯 为溶剂， 生成 硼酸 (H3B3O6)
  参考文献：
  名称：

  Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: B: B-Verb.13, 4.1.2.10, page 132 - 134

  摘要：

  DOI：
• 作为试剂：
  描述：

  乙二醇二甲醚 、 tert-butyl N-[1-[[4-chloro-6-(2-phenylethynyl)pyridin-2-yl]amino]-1-oxo-propan-2-yl]carbamate 在 四(三苯基膦)钯 、 硼酸 (H3B3O6) 、 potassium carbonate 作用下， 以 水 为溶剂， 反应 48.0h， 以5%的产率得到tert-butyl N-[1-[[4-methyl-6-(2-phenylethynyl)pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamate
  参考文献：
  名称：

  5-Alkynyl Pyridine

  摘要：

  通用式（I）的5-炔基吡啶 它们作为SMAC模拟物的用途，含有它们的药物组合物，以及它们作为治疗和/或预防由细胞过度或异常增殖引起的疾病及相关症状（如癌症）的药物的用途。 R组 1 至R组 5 的含义如索赔和说明书中所述。

  公开号：

  US20130225567A1

文献信息

• X-Ray Diffraction and Micro-Raman Study of Structural Transformations in (B2O3)1−x(H2O)x Glasses and Liquids
  作者：Ralf Brüning、Justine B. Galbraith、Katherine E. Braedley、Jonathan Johnstone、Jacques Robichaud、Subramanian Balaji、Yahia Djaoued

  DOI：10.1111/j.1551-2916.2010.03921.x

  日期：2010.11

  Liquid water and vitreous B2O3 are the endpoints of a continuous range of random networks in which hydrogen bonds gradually replace covalent bonds. Previous work has shown that glasses can be obtained by quenching in the range x≤0.50. We report the wide‐angle X‐ray scattering by the liquid phase in the composition range from x=0.38 to 1.00 (pure water) at temperatures just above the liquidus. The first sharp diffraction peak (FSDP) remains at an approximately constant position in the range 0≤x≤0.8. Beyond this range, the position of the FSDP shifts linearly to higher angles. The relative concentration of the molecular species in the glasses and melts were measured with micro‐Raman spectroscopy. Small molecular species are found for glasses and liquids with x>0.36, determining the critical point at which the sample ceases to be a single macromolecule. Molecular water is present in liquids with x>0.62.

  液态水和玻璃态B2O3是连续范围内随机网络的两个端点，在此范围内氢键逐渐取代共价键。先前研究表明，可以通过淬火在x≤0.50的范围内获得玻璃。本文报道了在成分范围x=0.38至1.00（纯水）的液相中，高于液相线温度的广角X射线散射结果。第一个尖锐衍射峰（FSDP）在0≤x≤0.8的范围内保持在近似恒定的位置。超出此范围后，FSDP的位置线性向更高角度偏移。利用微拉曼光谱测量了玻璃和熔体中分子物种的相对浓度。对于x>0.36的玻璃和液体，发现小分子物种，确定了样品不再是单个大分子的临界点。分子水存在于x>0.62的液体中。
• 6-alkynylpyridines
  申请人：Reiser Ulrich

  公开号：US08859541B2

  公开（公告）日：2014-10-14

  6-Alkynylpyridines which are SMAC mimetics and are useful as medicaments for the treatment of diseases characterized by excessive or abnormal cell proliferation and associated conditions such as cancer. The following compounds are exemplary: methyl 5-[6-[[2-(methylamino)propanoyl]amino]-2-[2-(3-methylphenyl)ethynyl]pyridin-3-yl]-pyridine-3-carboxylate and 2-(methylamino)-N-[5-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[2-(1-methyl-2-oxoquinolin-6-yl)-ethynyl]pyridin-2-yl]propanamid.

  6-炔基吡啶是SMAC模拟剂，可用于治疗由过度或异常细胞增殖和相关疾病所表征的情况，如癌症。以下化合物是示例：甲基5-[6-[[2-(甲基氨基)丙酰基]氨基]-2-[2-(3-甲基苯基)乙炔基]吡啶-3-基]-吡啶-3-羧酸甲酯和2-(甲基氨基)-N-[5-(2-甲基咪唑[1,2-a]吡啶-3-基)-6-[2-(1-甲基-2-氧代喹啉-6-基)-乙炔基]吡啶-2-基]丙酰胺。
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: B: B-Verb.13, 4.5.3.4, page 167 - 176
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: B: B-Verb.13, 4.5.3.3, page 160 - 167
  作者：

  DOI：——

  日期：——
• Lappert, M. F., Journal of the Chemical Society
  作者：Lappert, M. F.

  DOI：——

  日期：——