C-Dideuterio-methylamin | 47934-36-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: C-Dideuterio-methylamin
• 英文别名: Dideuteromethylamin；C,C-dideuterio-methylamine；dideuteriomethanamine
• CAS: 47934-36-1
• 化学式: CH₅N
• 分子量: 33.0415
• InChiKey: BAVYZALUXZFZLV-DICFDUPASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  2
• 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：
  26
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  甲酸甲酯 、 C-Dideuterio-methylamin 以 甲醇 为溶剂， 反应 48.0h， 生成 N-(dideuteriomethyl)formamide
  参考文献：
  名称：

  Rotational effects on the overtone-induced isomerization rate for CHD2NC .fwdarw. CHD2CN

  摘要：

  CHD2NC reactant was prepared in a few rotational states, with approximately 1.7 kcal/mol of excess vibrational energy above the barrier to isomerization, by excitation of well-resolved (DELTA-K)Q bandheads of the 5-0 C-H overtone spectrum. Experiments were performed in a static gas cell using IR absorption to monitor the progress of the reaction and a Stern-Volmer analysis to determine the rate constants. The isomerization rate constants were found to decrease significantly as the K quantum number of the excited reactants increased. Rice-Ramsperger-Kassel-Marcus calculations including angular momentum effects have been used in an attempt to simulate the observed isomerization rate constants over the small energy range of this study. Calculations using either conservation or nonconservation of the K quantum number cannot qualitatively reproduce the observed decrease in rate constant with increasing K. We are unable to establish the origin of this discrepancy.

  DOI：

  10.1021/j100185a027
• 作为产物：
  描述：

  N-甲基乙酰胺 在 重水 、 氘代硫酸 作用下， 生成 乙酸-D1 、 C-Dideuterio-methylamin
  参考文献：
  名称：

  Phosphoric-carboxylic imides. 2. Solvolytic cleavage of the nitrogen-carbonyl and nitrogen-phosphoryl bonds

  摘要：

  DOI：

  10.1021/jo00166a019

文献信息

• β-Deuterium Isotope Effects on Amine Basicity, “Inductive” and Stereochemical
  作者：Charles L. Perrin、Brian K. Ohta、Joshua Kuperman

  DOI：10.1021/ja038343v

  日期：2003.12.1

  Secondary beta deuterium isotope effects on acidity constants of ammonium ions are measured using a remarkably precise NMR titration method. Deuteration is found to increase the basicity of methylamine, dimethylamine, benzylamine, and N,N-dimethylaniline. The effect is attributed to a lowered zero-point energy of a CH bond adjacent to an amine nitrogen. The method permits a determination of the stereochemical

  二次 β 氘同位素对铵离子酸度常数的影响使用非常精确的 NMR 滴定方法进行测量。发现氘化会增加甲胺、二甲胺、苄胺和 N,N-二甲基苯胺的碱性。该效应归因于与胺氮相邻的 CH 键的零点能量降低。该方法可以确定锁定哌啶中同位素效应的立体化学依赖性，并且发现当与孤对分子反周时氘化更有效。这些值与 cos(2) 对二面角的依赖性一致，没有可检测的与角度无关的感应效应。