QSPR modelling with the topological substructural molecular design approach: 閻?cyclodextrin complexation was written by Perez-Garrido, Alfonso;Helguera, Aliuska Morales;Cordeiro, M. Natalia D. S.;Escudero, Amalio Garrido. And the article was included in Journal of Pharmaceutical Sciences in 2009.Computed Properties of C8H7BrO2 This article mentions the following:
This study aims at developing a quant. structure-property relationship (QSPR) model for predicting complexation with 閻?cyclodextrins (閻?CD) based on a large variety of organic compounds Mol. descriptors were computed following the TOPol. Substructural Mol. DEsign (TOPS-MODE) approach and correlated with 閻?CD complex stability constants by linear multivariate data anal. This strategy afforded a final QSPR model that was able to explain around 86% of the variance in the exptl. activity, along with showing good internal cross-validation statistics, and also good predictivity on external data. Topol. substructural information influencing the complexation with 閻?CD was extracted from the QSPR model. This revealed that the major driving forces for complexation are hydrophobicity and van der Waals interactions. Therefore, the presence of hydrophobic groups (hydrocarbon chains, aryl groups, etc.) and voluminous species (Cl, Br, I, etc.) in the mols. renders easy their complexity with 閻?CDs. To our knowledge, this is the first time a correlation between TOPS-MODE descriptors and complexing abilities of 閻?CDs has been reported. 婵?2009 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 98:4557-4576, 2009. In the experiment, the researchers used many compounds, for example, 3-Bromophenyl acetate (cas: 35065-86-2Computed Properties of C8H7BrO2).
3-Bromophenyl acetate (cas: 35065-86-2) belongs to organobromine compounds. Bromo compounds are employed in a variety of metal-catalyzed coupling reactions. They are also ideal candidates for the synthesis of Grignard reagents that have wide-applicability in organic synthesis. alpha-Bromoesters are employed in the Reformatsky reaction for the synthesis of beta-hydroxyesters. When the molecular ion is detected, the bromine and chlorine isotope patterns are very distinct, but caution is to be exercised for certain mixed chlorinated/brominated compounds, which can look similar to homohalogen patterns.Computed Properties of C8H7BrO2
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary