Vinyl bromides undergo the Heck reaction, which involves C-C coupling with alkene to give substituted alkenes. 5445-17-0, formula is C4H7BrO2, Name is Methyl 2-bromopropanoate. Methyl bromide is a precursor in the manufacture of several chemicals and is employed as a soil sterilant, mainly for seed production. Computed Properties of 5445-17-0.
Dittrich, Jonas;Kather, Michael;Holzberger, Anna;Pich, Andrij;Gohlke, Holger research published ã?Cumulative submillisecond all-atom simulations of the temperature-induced coil-to-globule transition of poly(N-vinylcaprolactam) in aqueous solutionã? the research content is summarized as follows. Poly(N-vinylcaprolactam) (PNVCL) polymers are stimuli-responsive and change their conformation in aqueous solutions upon changes in salt concentration, concentration of organic solvents, or temperature, making these mols. highly interesting for tailored release of drugs or fabrication of sensors or actuators. At lower critical solution temperature (LCST), PNVCL chains undergo a transition from a coil to a globule and become insoluble In contrast to other polymers, however, PNVCL has received much less attention as to elucidating driving forces of its coil-to-globule transition at an atomistic level. Here, we show by a combined computational and exptl. study that upon temperature increase, PNVCL chains dissolved in water experience an increase of intramol. interactions between C3 and C4 of the caprolactam ring. Therefore, more favorable cavity formation energies and the increase of intramol. interactions outweigh the loss in polar and hydrophobic solvation, and the loss of configurational entropy in the coil-to-globule transition and, thus, may be considered driving forces of the polymer’s collapse at LCST. These results are based on mol. dynamics simulations of in total 600μs length and transition (free) energy computations that have been validated internally and against exptl. data. We systematically tested the influence of the polymer’s length, concentration, tacticity, of the thermodn. ensemble, and of the water model. Tacticity was found to be most influential, with atactic polymers showing the strongest tendency to collapse. The presented approach should be applicable to scrutinize at the atomistic level the impact of, for example, ion and polymer dispersity on the coil-to-globule transition of PNVCL, and the LCST behavior of other polymers.
5445-17-0, Methyl 2-bromopropionate, also known as Methyl 2-bromopropionate, is a useful research compound. Its molecular formula is C4H7BrO2 and its molecular weight is 167 g/mol. The purity is usually 95%.
Methyl 2-bromopropionate is used in the synthesis of poly(ADP-Ribose)polymerase inhibitors derived from benzoxazin-3-one. Also used in the synthesis of 5-HT2C antagonists affecting serotonin levels.
Methyl 2-bromopropanoate is a chemical compound that can be synthesized in an asymmetric manner. The reaction of methyl 2-bromopropanoate with hydrochloric acid gives the corresponding carboxylic acid, methyl propanoate, and hydrogen bromide in a 1:1 ratio. It has been shown that methyl 2-bromopropanoate is a potential catalyst for the reduction of chloride to chloride ion via the borohydride reduction method. Methyl 2-bromopropanoate has also been used as a model system for studying halides and copper complexes. Magnetic resonance spectroscopy studies have revealed that this chemical compound has a high redox potential and kinetic properties., Computed Properties of 5445-17-0
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary