2-chloro-2,2-dideuterio-acetic acid | 1633-48-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-chloro-2,2-dideuterio-acetic acid
• 英文别名: 2-Chlor-2,2-dideuterio-essigsaeure；Chloressigsaeure-α,α-d(2)；1,1-Dideuterio-chloressigsaeure；2-Chloro-2,2-dideuterioacetic acid
• CAS: 1633-48-3
• 化学式: C₂H₃ClO₂
• 分子量: 96.4817
• InChiKey: FOCAUTSVDIKZOP-DICFDUPASA-N

物化性质

• 熔点：
  60 - 64°C
• 溶解度：
  氯仿（微溶）、甲醇（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  5
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-chloro-2,2-dideuterio-acetic acid 在 五氯化磷 作用下， 生成 氯乙酰基-d2氯化物
  参考文献：
  名称：

  The microwave spectrum of an unstable molecule: Chloroketene ClHCCO

  摘要：

  The microwave spectra of four isotopic species of the unstable molecule chloroketene ClHCCO have been observed from the flow pyrolysis of monochloroacetyl chloride and from the pyrolytic reaction of dichloroacetyl chloride with zinc metal. The spectra, which consist only of b-type transitions, were observed in the frequency range 26.5–80 GHz. Accurate rotational constants and quartic and sextic centrifugal distortion constants have been obtained for all isotopes. Large numbers of perturbations have been observed in the chlorine quadrupole hyperfine structure; consequently, the complete quadrupole coupling tensor has been evaluated. The dipole moment has been measured. The molecule has been shown to be planar, and a partial r0 structure has been determined.

  DOI：

  10.1063/1.445606
• 作为产物：
  描述：

  在 acetylcholinesterase 作用下， 生成 2-chloro-2,2-dideuterio-acetic acid 、 2-硝基苯胺
  参考文献：
  名称：

  Effect of reactivity on virtual transition-state structure for the acylation stage of acetylcholinesterase-catalyzed hydrolysis of aryl esters and anilides

  摘要：

  DOI：

  10.1021/ja00235a037

文献信息

• [EN] PYRROLIDINYL-BASED COMPOUNDS<br/>[FR] COMPOSÉS À BASE DE PYRROLIDINYLE
  申请人：RECURIUM IP HOLDINGS LLC

  公开号：WO2021067266A1

  公开（公告）日：2021-04-08

  Disclosed herein are pyrrolidinyl-based compounds, together with pharmaceutical compositions and methods of ameliorating and/or treating a cancer described herein with one or more of the compounds described herein.

  本文披露了基于吡咯烷基的化合物，以及使用本文描述的一个或多个化合物的药物组合物和改善和/或治疗本文描述的癌症的方法。
• Ward, Anthony J.I.; Ku, Hao; Phillippi,Martin A., Molecular Crystals and Liquid Crystals (1969-1991), 1988, vol. 154, p. 55 - 60
  作者：Ward, Anthony J.I.、Ku, Hao、Phillippi,Martin A.、Marie, Charlene

  DOI：——

  日期：——
• RAMESH S., J. LABELLED COMPOUNDS AND RADIOPHARM., 1981, 18, NO 8, 1115-1117
  作者：RAMESH S.

  DOI：——

  日期：——
• Effect of reactivity on virtual transition-state structure for the acylation stage of acetylcholinesterase-catalyzed hydrolysis of aryl esters and anilides
  作者：Scott A. Acheson、Paul N. Barlow、Gerald C. Lee、Michael L. Swanson、Daniel M. Quinn

  DOI：10.1021/ja00235a037

  日期：1987.1
• The microwave spectrum of an unstable molecule: Chloroketene ClHCCO
  作者：M. C. L. Gerry、W. Lewis‐Bevan、N. P. C. Westwood

  DOI：10.1063/1.445606

  日期：1983.11.15

  The microwave spectra of four isotopic species of the unstable molecule chloroketene ClHCCO have been observed from the flow pyrolysis of monochloroacetyl chloride and from the pyrolytic reaction of dichloroacetyl chloride with zinc metal. The spectra, which consist only of b-type transitions, were observed in the frequency range 26.5–80 GHz. Accurate rotational constants and quartic and sextic centrifugal distortion constants have been obtained for all isotopes. Large numbers of perturbations have been observed in the chlorine quadrupole hyperfine structure; consequently, the complete quadrupole coupling tensor has been evaluated. The dipole moment has been measured. The molecule has been shown to be planar, and a partial r0 structure has been determined.