Lipophilicity of BODIPY fluorophores and their distribution in 1-octanol–water system-Reference-Cited by-同舟云学术

Lipophilicity of BODIPY fluorophores and their distribution in 1-octanol–water system

Published:2023-06-05 Issue:2 Volume:59 Page:150-161
ISSN:2524-2342
Container-title:Proceedings of the National Academy of Sciences of Belarus, Chemical Series
language:
Short-container-title:Vescì Akademìì navuk Belarusì. Seryâ himičnyh navuk

Author:

Horetski M. S.¹,Frolova N. S.¹,Shkumatov V. M.¹

Affiliation:

1. Research Institute for Physical Chemical Problems of the Belarusian State University

Abstract

The work covers synthesis and lipophilicity estimation of several BODIPY dyes. For these compounds, the distribution between 1-octanol and water layers is experimentally described and the corresponding partition coefficients LogP are calculated. The experimental LogP values are compared with popular fragment-based methods XLopP3, ALogPS, WLogP, SILICOS-IT and MLogP. Additionally, the hydrophobic and polar surface areas are found with quantum-mechanical calculations. That allowed to find a correlation between the LogP coefficient and the molecular surface topology, as well as to determine the corresponding incremental values of the methyl, acetyl, and phenyl substituents.

Publisher

Publishing House Belorusskaya Nauka

Subject

Inorganic Chemistry,Organic Chemistry,Chemistry (miscellaneous),Analytical Chemistry

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