Application In Synthesis of 1-Piperidineacetic Acid. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 1-Piperidineacetic Acid, is researched, Molecular C7H13NO2, CAS is 3235-67-4, about Conformational analysis of 1-piperidineacetic acid by X-ray, FTIR and ab initio calculations. Author is Dega-Szafran, Z.; Kosturkiewicz, Z.; Nowak, E.; Petryna, M.; Szafran, M..
The 1-piperidineacetic acid was synthesized as monohydrate and its structure was determined by x-ray diffraction methods. The crystals are orthorhombic, space group P212121, a 6.7693(7), b 10.816(1), c 11.452(1) A, Z = 4, R = 0.037. The acid mol. appears in the zwitterionic form with two equivalent carboxylic O atoms. The water mols. link carboxylic groups into infinite chains parallel to the z axis, by O-H···O H bonds of the lengths 2.85(2) and 2.75(2) A. The N+(1)-H proton forms bifurcated H bond intramol. with O(1) and intermol. with O(2′) of the length 2.795(2) and 2.775(3) A, resp. Five of the most stable conformers of 1-piperidineacetic acid and four of its monohydrate were analyzed by B3LYP/6-31G(d,p) calculations For anhydrous acid, NPA1 conformer with intramol. N···H-O H bond is the most stable. The structure of conformer NPA1 is similar to that of the most stable conformer of N,N-dimethylglycine. The zwitterionic form, ZPA1, is stabilized by the electrostatic interaction between the pos. charged N+H and neg. charged O atoms of COO- group. ZPA1 is less stable than NPA1 and the energy difference between them is 23.8 kcal/mol. In the case of monohydrate the difference is only 4.6 kcal/mol. Addition of water mol. increases the stability of the zwitterionic form of 1-piperidineacetic acid, ZPAW3.
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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem