《Synthesis, single crystal X-ray structure, Hirshfeld surface analysis, DFT computations, docking studies on aurora kinases and an anticancer property of 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-methoxy-4H-chromen-4-one》 was published in Crystals in 2020. These research results belong to Ahn, Seunghyun; Sung, Jiha; Lee, Ji Hye; Yoo, Miri; Lim, Yoongho; Shin, Soon Young; Koh, Dongsoo. SDS of cas: 4637-24-5 The article mentions the following:
The isoflavone compound 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-methoxy-4H- chromen-4-one I was prepared and structurally characterized using NMR, mass spectrum and X- ray crystallog. Compound I, was crystallized in the monoclinic space group P21/n with the cell parameters; a = 7.1869(4) Å, b = 10.2764(6) Å, c = 19.6771(10) Å, β = 99.442(2)°, V = 1433.57(14) Å3, Z = 4. In the title compound, the chromenone ring system was slightly twisted from planarity and the dihedral angle formed between the plane of the chromenone ring and benzene ring is 47.75°. Several intermol. hydrogen bonds made the crystal stabilized in the three- dimensional structure, which was confirmed by Hirshfeld surface anal. D. functional theory (DFT) calculations at the B3LYP/6-311++G(d,p) level were carried out and the calculated geometric parameters were compared with the exptl. results. A frontier MO calculation was performed to reveal that the energy values of HOMO (HOMO) and lowest un-occupied MO (LUMO) were -5.8223 eV and -1.8447 eV, and the HOMO-LUMO energy gap was 3.9783 eV. A clonogenic long-term survival assay of compound 6 against HCT116 human colon cancer cells showed an anti-cancer ability, with GI50 value of 24.9μM. Docking experiments within the active sites of aurora kinase A and B were carried out to explain the anti-cancer property of compound I. The experimental process involved the reaction of N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5SDS of cas: 4637-24-5)
N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5) belongs to anime. The methylamines occur in small amounts in some plants. Many polyfunctional amines (i.e., those having other functional groups in the molecule) occur as alkaloids in plants—for example, mescaline, 2-(3,4,5-trimethoxyphenyl)ethylamine; the cyclic amines nicotine, atropine, morphine, and cocaine; and the quaternary salt choline, N-(2-hydroxyethyl)trimethylammonium chloride, which is present in nerve synapses and in plant and animal cells.SDS of cas: 4637-24-5
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem