HcyclenAs | 82477-22-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: HcyclenAs
• 英文别名: 1,4,7,10-tetraza-13-arsatricyclo[5.5.1.04,13]tridecane
• CAS: 82477-22-3
• 化学式: C₈H₁₇AsN₄
• 分子量: 244.171
• InChiKey: PWTDRYIANVMMMD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.49
• 重原子数：
  13.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  21.75
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  HcyclenAs 、 三甲基镓 以 苯 为溶剂， 以61%的产率得到HcyclenAs*GaMe3
  参考文献：
  名称：

  Tetraazamacrocyclic derivatives of arsenic: HcyclenAs, HcyclenAs.GaMe3, and HcyclamAs

  摘要：

  Treatment of cyclen, a 12-atom tetraaza macrocycle, with tris(dimethylamino)arsine leads to HcyclenAs, the structure of which is best described as a distorted pseudo trigonal bipyramid (tbp) with two nitrogens and a lone pair of electrons at the equatorial positions and two nitrogens at the axial sites. One of the axial nitrogens is protonated and leads to a longer ("transannular") As...N distance [of 2.400 (7) angstrom]. A 1:1 complex, HcyclenAs.GaMe3, is formed when HcyclenAs is treated with trimethylgallium where the site of complexation is the nonprotonated axial nitrogen The geometry of the HcyclenAs moiety m the complex is essentially unchanged from the free ligand. Treatment of the larger 14-atom tetraaza macrocycle cyclam with tris(dimethylamino)arsine leads to the corresponding HcyclamAs species which has a structure similar to that of HcyclenAs except for a longer transannular interaction [2.722 (8) angstrom]. Thus, both macrocycles stabilize similar geometries about arsenic, and the three macrocyclic compounds can be envisioned as zwitterionic arsoranide (R4As-) species. Although cyclen also stabilizes a tbp geometry around phosphorus in cyclenPH, the latter contains a P-H rather than an N-H bond. The lack of an As-H bond is most likely due to the lower thermodynamic stability of this linkage. The X-ray data for HcyclenAs are as follows: C8H17N4As, a = 21.532 (5) angstrom, b = 11.796 (2) angstrom, c = 17.396 (4) angstrom, beta = 105.08 (2)-degrees, monoclinic, C2/c, Z = 16. The X-ray data for HcyclenAs.GaMe3 are as follows: C11H25N4GaAs, alpha = 7.620 (2) angstrom, b = 13.073 (5) angstrom, c = 15.784 (5) angstrom, beta = 90.00, orthorhombic, P2(1)2(1)2(1), Z = 4. The X-ray data for HcyclamAs are as follows: C10H21N4As, a = 15.866 (5) angstrom, b = 8.460 (3) angstrom, c = 9.333 (4) angstrom, beta = 100.98 (3)-degrees, monoclinic, P2(1)/c, Z = 4.

  DOI：

  10.1021/om00059a044
• 作为产物：
  描述：

  轮环藤宁 在 As(NMe₂)3 作用下， 以 苯 为溶剂， 生成 HcyclenAs 、 arsorane 、 arsoranure
  参考文献：
  名称：

  Heterocycles organiques de l'arsenic. XI - La prototropie AsIV ⇌ AsV comme voie d'access à la pentacoordination de l'arsenic : Premier exemple

  摘要：

  DOI：

  10.1016/s0040-4039(00)86874-4