1,1,3-trideuterioprop-2-yn-1-ol | 152405-84-0

• 分子结构分类: 有机化合物 - 乙炔化物 - 碳化物
• 英文名称: 1,1,3-trideuterioprop-2-yn-1-ol
• 英文别名: prop-2-yn-1-ol-1,1,3-d3；d₃-propargyl alcohol
• CAS: 152405-84-0
• 化学式: C₃H₄O
• 分子量: 59.0403
• InChiKey: TVDSBUOJIPERQY-QAOQSSEZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1,1,3-trideuterioprop-2-yn-1-ol 在 lithium aluminium tetrahydride 、 重水 作用下， 生成 1,1,3,3-tetradeuterioprop-2-en-1-ol
  参考文献：
  名称：

  Photodissociation dynamics of the allyl radical

  摘要：

  The photochemistry and photodissociation dynamics of the allyl radical upon ultraviolet (UV) excitation is investigated in a molecular beam by using time- and frequency-resolved photoionization of hydrogen atoms with Lyman-α-radiation. The UV states of allyl decay by internal conversion to the ground state, forming vibrationally hot radicals that lose hydrogen atoms on a nanosecond time scale. Two channels are identified, formation of allene directly from allyl, and isomerization from allyl to 2-propenyl, with a subsequent hydrogen loss, resulting in both allene and propyne formation. The branching ratio is between 2:1 and 3:1, with direct formation of allene being the dominant reaction channel. This channel is associated with site-selective loss of hydrogen from the central carbon atom, as observed in experiments on isotopically labeled radicals. Ab initio calculations of the reaction pathways and Rice–Ramsperger–Kassel–Marcus (RRKM) calculations of the rates are in agreement with the mechanism and branching ratios. From the measured Doppler profiles a translational energy release of 14±1 kcal/mol is calculated. The calculated value of 66 kcal/mol for the barrier to the 1,2 hydrogen shift from allyl radical to 2-propenyl is confirmed by the experimental data.

  DOI：

  10.1063/1.478020
• 作为产物：
  描述：

  1,1-dideuterio-2-propyn-1-ol 在 重水 、 sodium 作用下， 反应 0.25h， 以3.0 g的产率得到1,1,3-trideuterioprop-2-yn-1-ol
  参考文献：
  名称：

  The 1 + 1 and 2 + 2 resonant multiphoton ionization of allyl and allyl-dn (C3H5, C3H4D, C3HD4, and C3D5) radicals

  摘要：

  The 1 + 1 and 2 + 2 resonant multiphoton ionization (MPI) spectra of isotopomers of the allyl radical are recorded with partial rotational resolution. Symmetry arguments and rotational contour analysis are used to identify the distortion that leads to a double-well potential in the B[1(2)A1] excited state. While nominally the 3s Rydberg state, the B[1(2)A1] excited state differs markedly from the allyl cation. Vibrational frequencies in the ground and electronically-excited states are also determined.

  DOI：

  10.1021/j100152a050

文献信息

• SUBSTITUTED PHENYLCYCLOHEXYLGLYCOLATES
  申请人：Gant Thomas G.

  公开号：US20090247628A1

  公开（公告）日：2009-10-01

  Disclosed herein are substituted phenylcyclohexylglycolate-based muscarinic acetylcholine receptor modulators of Formula I, processes of preparation thereof, pharmaceutical compositions thereof, and methods of use thereof.

  本文揭示了基于取代苯基环己基甘醇酸酯的 Formula I 的肌氨酸乙酰胆碱受体调节剂，其制备方法、药物组合物及使用方法。
• The 1 + 1 and 2 + 2 resonant multiphoton ionization of allyl and allyl-dn (C3H5, C3H4D, C3HD4, and C3D5) radicals
  作者：David W. Minsek、Peter Chen

  DOI：10.1021/j100152a050

  日期：1993.12

  The 1 + 1 and 2 + 2 resonant multiphoton ionization (MPI) spectra of isotopomers of the allyl radical are recorded with partial rotational resolution. Symmetry arguments and rotational contour analysis are used to identify the distortion that leads to a double-well potential in the B[1(2)A1] excited state. While nominally the 3s Rydberg state, the B[1(2)A1] excited state differs markedly from the allyl cation. Vibrational frequencies in the ground and electronically-excited states are also determined.
• Photodissociation dynamics of the allyl radical
  作者：Hans-Jürgen Deyerl、Ingo Fischer、Peter Chen

  DOI：10.1063/1.478020

  日期：1999.1.15

  The photochemistry and photodissociation dynamics of the allyl radical upon ultraviolet (UV) excitation is investigated in a molecular beam by using time- and frequency-resolved photoionization of hydrogen atoms with Lyman-α-radiation. The UV states of allyl decay by internal conversion to the ground state, forming vibrationally hot radicals that lose hydrogen atoms on a nanosecond time scale. Two channels are identified, formation of allene directly from allyl, and isomerization from allyl to 2-propenyl, with a subsequent hydrogen loss, resulting in both allene and propyne formation. The branching ratio is between 2:1 and 3:1, with direct formation of allene being the dominant reaction channel. This channel is associated with site-selective loss of hydrogen from the central carbon atom, as observed in experiments on isotopically labeled radicals. Ab initio calculations of the reaction pathways and Rice–Ramsperger–Kassel–Marcus (RRKM) calculations of the rates are in agreement with the mechanism and branching ratios. From the measured Doppler profiles a translational energy release of 14±1 kcal/mol is calculated. The calculated value of 66 kcal/mol for the barrier to the 1,2 hydrogen shift from allyl radical to 2-propenyl is confirmed by the experimental data.