An Automated Continuous-Flow Platform for the Estimation of Multistep Reaction Kinetics was written by Reizman, Brandon J.;Jensen, Klavs F.. And the article was included in Organic Process Research & Development in 2012.HPLC of Formula: 62968-37-0 This article mentions the following:
Automated continuous flow systems coupled with online anal. and feedback have been previously demonstrated to model and optimize chem. syntheses with little a priori reaction information. However, these methods have yet to address the challenge of modeling and optimizing for product yield or selectivity in a multistep reaction network, where low selectivity toward desired product formation can be encountered. Here we demonstrate an automated system capable of rapidly estimating accurate kinetic parameters for a given reaction network using maximum likelihood estimation and a D-optimal design of experiments The network studied is the series-parallel nucleophilic aromatic substitution of morpholine onto 2,4-dichloropyrimidine. To improve the precision of the estimated parameters, we demonstrate the use of the automated platform first in optimization of the yield of the less kinetically favorable 2-substituted product. Then, upon isolation of the intermediates, we use the automated system with maximum a posteriori estimation to minimize uncertainties in the network parameters. From considering the steps of the reaction network in isolation, the kinetic parameter uncertainties are reduced by 50%, with less than 5 g of the dichloropyrimidine substrate consumed over all experiments We conclude that isolating pathways in the multistep reaction network is important to minimizing uncertainty for low sensitivity rate parameters. In the experiment, the researchers used many compounds, for example, 4-(2-Chloropyrimidin-4-yl)morpholine (cas: 62968-37-0HPLC of Formula: 62968-37-0).
4-(2-Chloropyrimidin-4-yl)morpholine (cas: 62968-37-0) belongs to pyrimidine derivatives. The pyrimidine ring system has wide occurrence in nature as substituted and ring fused compounds and derivatives. Pyrimidine derivatives also play an important role in drug development, either in concert with other compounds or on their own.HPLC of Formula: 62968-37-0
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia