Synthesis, single crystal X-ray analysis, and DFT calculations of tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate was written by Yang, Zhi song;Cai, Xiangzhi;Chen, Junjiang;Shi, Yuan;Huang, Pengyue;Chai, Huifang;Zhao, Chun shen. And the article was included in Molecular Crystals and Liquid Crystals in 2022.Category: piperazines This article mentions the following:
Tert-Bu 4-(4-nitrophenyl)piperazine-1-carboxylate is an organic intermediate. In this paper, the title compound was obtained by nucleophilic substitution reaction. The structure of the compound was confirmed by FT-IR, 1H NMR, 13C NMR spectroscopy, and MS. The single crystal of the title compound was measured by X-ray diffraction and was subjected to crystallog. and conformational anal. The mol. structure was further calculated using d. functional theory, which was compared with the X-ray diffraction value. In addition, the mol. electrostatic potential and frontier MOs of the title compound were further investigated using DFT, revealing stability of mol. structure and mol. conformations. In the experiment, the researchers used many compounds, for example, 1-Boc-4-(4-Nitrophenyl)piperazine (cas: 182618-86-6Category: piperazines).
1-Boc-4-(4-Nitrophenyl)piperazine (cas: 182618-86-6) belongs to piperazine derivatives. A form in which piperazine is commonly available industrially is as the hexahydrate, C4H10N2. 6H2O, which melts at 44 °C and boils at 125–130 °C. Piperazines are very broad chemical group, covering a wide range of drugs from antidepressants to antihistamines. The connecting property of all these chemicals is the presence of a piperazine functional group.Category: piperazines
Referemce:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics