七氟丁酸叔丁酯 | 42498-94-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 七氟丁酸叔丁酯
• 英文名称: 2,6-bis((diethylamino)methyl)-4-methyl phenol
• 英文别名: 2,6-bis((diethylamino)methyl)-4-methyl-phenol；2,6-((diethylamino)methyl)-4-methylphenol；2,6-Bis-diethylaminomethyl-4-methyl-phenol；2,6-Bis[(diethylamino)methyl]-4-methylphenol；2,6-bis(diethylaminomethyl)-4-methylphenol
• CAS: 42498-94-2
• 化学式: C₁₇H₃₀N₂O
• 分子量: 278.438
• InChiKey: XNYBTNTWLLRGOS-UHFFFAOYSA-N

物化性质

• 沸点：
  352.7±37.0 °C(Predicted)
• 密度：
  0.982±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  20
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  26.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  七氟丁酸叔丁酯 、 zinc(II) chloride 以 乙醇 为溶剂， 以100%的产率得到
  参考文献：
  名称：

  邻氨基酚盐配体的单核锌（II）配合物。两性离子[ZnCl 2 L]化合物与2,6-双（二甲基氨基甲基）-4-叔丁基苯酚的X射线结构

  摘要：

  2，6-双（二烷基氨基甲基）-4-烷基苯酚（L）与ZnCl 2在乙醇中的反应生成两性离子Zn（II）络合物[ZnCl 2 L]。对具有L = 2,6-双（二甲基氨基甲基）-4-叔丁基苯酚的化合物进行X射线衍射研究，发现存在单核锌酸盐络合物，其中金属的扭曲四面体配位由两个氯原子组成。配体L通过去质子化的酚氧和一个氨基充当二齿螯合剂。酚氢迁移到另一个邻位的未配位氨基上取代基产生一个铵基，其正电荷与锌酸盐中心的负电荷平衡。该铵基与配位的酚盐氧形成分子内NH–··O氢键。伴随锌原子和铵质子之间酚盐“桥”的形成，电子密度的降低增强了复合物的稳定性。1 H和13 C NMR光谱表明没有发生配体解离，并且配合物在溶液中保留了其固态结构。

  DOI：

  10.1039/a800526e
• 作为产物：
  描述：

  对甲酚 以 乙醇 、 水 为溶剂， 反应 51.0h， 生成 七氟丁酸叔丁酯 、 2-((diethylamino)methyl)-6-((dimethylamino)methyl)-4-methyl phenol 、 2,6-bis((dimethylamino)methyl)-4-methyl phenol
  参考文献：
  名称：

  Metallo-β-lactamase and phosphotriesterase activities of some zinc(II) complexes

  摘要：

  Metallo-beta-lactamases (m beta l) and phosphotriesterase (PTE) are zinc(II) enzymes, which hydrolyze the beta-lactam antibiotics and toxic organophosphotriesters, respectively. In the present work, we have synthesized a few asymmetric phenolate-based ligands by sequential Mannich reaction and their corresponding zinc(II) complexes. These zinc(II) complexes were studied for their m beta l and PTE activities. It is shown that the zinc(II) complexes can hydrolyze oxacillin, the beta-lactam antibiotic, at much higher rates as compared to the hydrolysis of p-nitrophenyl diphenylphosphate (PNPDPP), the phosphotriester. Among the complexes studied, the binuclear asymmetric complex 1 having a water molecule coordinated to one of the zinc(II) ions exhibits much better mbl activity than the mononuclear complexes. However, the mononuclear zinc(II) complexes having labile chloride ions exhibit significant PTE activity, which can be ascribed to the replacement of chloride ions by hydroxide ions during hydrolysis reactions. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.03.064

文献信息

• Preparation and NMR characterisation of hydrogen bonding in 2- and 2,6-bis- (N,N-diethylaminomethyl) - 4R-phenols
  作者：Bogumil Brycki、Hanna Maciejewska、Bogumil Brzezinski、Georg Zundel

  DOI：10.1016/0022-2860(91)80014-u

  日期：1991.6

  phenols were prepared and investigated by 1H and 13C NMR spectroscopy in chloroform-d1 solution. The chemical shifts of intramolecular hydrogen-bonded protons in Mannich bases depend on the pKa of the parent phenols. A correlation between Hammett's constants, σp, and 13C NMR chemical shifts of para carbon atoms has been found. All the results obtained from 1H and 13C NMR spectra show that in the case

  摘要 在氯仿-d1 溶液中制备了一系列衍生自4-取代酚的曼尼希单碱和双碱，并通过1H 和13C NMR 光谱进行了研究。曼尼希碱中分子内氢键结合的质子的化学位移取决于母体酚的 pKa。已发现哈米特常数、σp 和对位碳原子的 13C NMR 化学位移之间存在相关性。从 1H 和 13C NMR 光谱获得的所有结果表明，在二碱的情况下，OH 质子对称地桥接两个氮原子。早期的红外研究表明，质子在每个二氮氧化物分子中的两个氧原子之间振荡。然而，平均而言，该结构是对称的。
• Proton NMR investigation of the collective proton motion in hydrogen-bonded systems of monoaurates of 2,6-bis((diethylamino)methyl)-4-R-phenols
  作者：Bogumil Brzezinski、Hanna Maciejewska、Georg Zundel

  DOI：10.1021/j100195a012

  日期：1992.8

  Eleven mono- and diaurates of 2,6-bis((diethylamino)methyl)-4-R-phenols were studied in CD2Cl2 solutions using H-1 NMR spectroscopy. With the monoaurates a collective proton fluctuation occurs in the intramolecular hydrogen-bonded system as known from IR results. With increasing acidity of the phenolic group a low field shift of the sipal of the hydrogen-bonded protons is found, indicating increasing deshielding. The protons arc most strongly deshielded in the R = Cl system, from which it is known that it shows the largest proton polarizability. With further increasing acidity the protons are more and more shielded by the N atoms. When the proton limiting structure in which the hydrogen-bonded protons are preferentially present at the N atoms becomes realized, the signals of the Ph-CH2 and the N-CH2 protons are strongly broadened. When the protons are almost localized at these N atoms, a doublet and an octet, respectively. are observed. These effects arise due to spin-spin coupling between the methylene protons and the NH+ protons.
• US4155847A
  申请人：——

  公开号：US4155847A

  公开（公告）日：1979-05-22