Methyl(CD3)phosphonic acid | 104801-16-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物
• 英文名称: Methyl(CD3)phosphonic acid
• 英文别名: methylphosphonic acid-d3；trideuteriomethyl-phosphonic acid；Methylphosphonic acid (methyl-D3；trideuteriomethylphosphonic acid
• CAS: 104801-16-3
• 化学式: CH₅O₃P
• 分子量: 98.9988
• InChiKey: YACKEPLHDIMKIO-FIBGUPNXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.6
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Methyl(CD3)phosphonic acid 在 氯化亚砜 作用下， 生成 三氘甲基膦酰二氯
  参考文献：
  名称：

  异丙基甲基和（氘代甲基）膦酰氯的磷酸化三肽Tyr-Thr-Lys的合成，作为生物医学样品分析的参考标准

  摘要：

  开发了用异丙基甲基-或（氘代甲基）膦酰氯将三肽Tyr-Thr-Lys磷酸化的方法。磷酸化的三肽拟用作参考标准，用于分析怀疑已暴露于乙酰胆碱酯酶抑制剂的人的血液样本。确定并优化了色谱分离和合成化合物纯化的条件，可确保制备高纯度的磷酸化三肽。

  DOI：

  10.1134/s1070363219100189
• 作为产物：
  描述：

  Di-2-propyl methyl(CD3)phosphonate 在 水 作用下， 生成 Methyl(CD3)phosphonic acid
  参考文献：
  名称：

  异丙基甲基和（氘代甲基）膦酰氯的磷酸化三肽Tyr-Thr-Lys的合成，作为生物医学样品分析的参考标准

  摘要：

  开发了用异丙基甲基-或（氘代甲基）膦酰氯将三肽Tyr-Thr-Lys磷酸化的方法。磷酸化的三肽拟用作参考标准，用于分析怀疑已暴露于乙酰胆碱酯酶抑制剂的人的血液样本。确定并优化了色谱分离和合成化合物纯化的条件，可确保制备高纯度的磷酸化三肽。

  DOI：

  10.1134/s1070363219100189

文献信息

• Radical-based dephosphorylation and organophosphonate biodegradation
  作者：J. W. Frost、S. Loo、M. L. Cordeiro、D. Li

  DOI：10.1021/ja00241a039

  日期：1987.4

  Products resulting from the degradation of organophosphonates by Escherichia coli are identified and used as a basis for evaluating mechanisms which may be the chemical basis of the biodegradation. One mechanistic hypothesis which is consistent with the biodegradation products involves radical-based dephosphorylation. Chemical modeling of this process is achieved by the reaction of alkylphosphonic

  大肠杆菌降解有机膦酸盐的产物被鉴定并用作评估机制的基础，这些机制可能是生物降解的化学基础。与生物降解产物一致的一种机制假设涉及基于自由基的去磷酸化。该过程的化学建模是通过烷基膦酸与四乙酸铅 (IV) 的反应和铂阳极上的电化学氧化来实现的。
• Catalytic recruitment by phosphonyl derivatives as inactivators of acetylcholinesterase and substrates for imidazole-catalyzed hydrolysis: .beta.-deuterium isotope effects
  作者：Andrew J. Bennet、Ildiko M. Kovach、Jeffrey A. Bibbs

  DOI：10.1021/ja00198a067

  日期：1989.8
• Neutron powder diffraction study of the layer organic–inorganic hybrid iron(II) methylphosphonate-hydrate, Fe[(CD3PO3)(D2O)]
  作者：Philippe Léone、Carlo Bellitto、Elvira M. Bauer、Guido Righini、Gilles André、Françoise Bourée

  DOI：10.1016/j.jssc.2008.07.032

  日期：2008.11

  The crystal and magnetic structures of the hybrid organic-inorganic layer compound Fe[(CD3PO3)(D2O)] have been studied by neutron powder diffraction as a function of temperature down to 1.5 K. The neutron diffraction pattern recorded at 200 K shows that the fully deuterated compound crystallizes in one of the two known forms of the undeuterated Fe[(CH3PO3)(H2O)]. The crystal structure is orthorhombic, space group Pmn2(1), with the following unit-cell parameters: a = 5.7095(1) angstrom, b = 8.8053(3) angstrom and c = 4.7987(1) angstrom; Z = 2. The crystal structure remains unchanged on cooling from 200 to 1.5K Moreover, at low temperature, Fe[(CD3PO3)(D2O)] shows a commensurate magnetic structure (k = (0,0,0)). As revealed by bulk susceptibility measurements oil Fe[(CH3PO3)(H2O)] the magnetic structure corresponds to a canted antiferromagnet with a critical temperature T-N = 25 K. Neutron powder diffraction reveals that below T-N = 23.5 K the iron magnetic moments in Fe[(CD3PO3D2O)] are antiferromagnetically coupled and oriented along the b-axis, perpendicular to the inorganic layers. No ferromagnetic component is observable in the neutron powder diffraction experiment, due to its too small value (<0.1 mu(B)). (C) 2008 Elsevier Inc. All rights reserved.
• FROST J. W.; LOO S.; CORDEIRO M. L.; LI D., J. AMER. CHEM. SOC., 109,(1987) N 7, 2166-2171
  作者：FROST J. W.、 LOO S.、 CORDEIRO M. L.、 LI D.

  DOI：——

  日期：——