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<p>In this study, the solubility of (S)-finerenone and (R,S)-finerenone in six solvents over the temperature range of 283.15–323.15&#xa0;K was determined using a gravimetric procedure. The experimental data were well fitted by the Apelblat, <i>λh,</i> and Yaws models, with <i>ARD</i>% values below 3%. The solubility of both compounds increased with temperature in every solvent. The Hansen solubility parameters indicate that both compounds are generally compatible with the solvents investigated. Insight into solute–solvent interactions was obtained through the calculation of solvation free energy. Based on PXRD data, the crystal structure of (R,S)-finerenone was predicted to adopt a monoclinic system. Furthermore, by means of Hirshfeld surface analysis and the corresponding 2D fingerprint plots, the types of intermolecular interactions were clarified, which provides structural support for elucidating the microscopic mechanism underlying its solubility behavior. By means of ternary phase diagram analysis, (R,S)-finerenone was confirmed to exhibit the characteristics of a racemic compound. The findings provide foundational insight for designing resolution strategies for this chiral compound.</p>

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Solubility Measurement, Ternary Phase Diagram, and Molecular Simulation of (S)- and (R,S)-Finerenone in Six Organic Solvents from 283.15 K to 323.15 K

  • 期刊论文

  • 发表日期：

    2026年5月2日

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  • Xiaoxuan Wang,
  • Yue Xu,
  • Shiyu Zhang,
  • Jia Tong,
  • Ruoxi Huang,
  • Linxu Dong,
  • Xingxing Shi,
  • Jie Lu

摘要

In this study, the solubility of (S)-finerenone and (R,S)-finerenone in six solvents over the temperature range of 283.15–323.15 K was determined using a gravimetric procedure. The experimental data were well fitted by the Apelblat, λh, and Yaws models, with ARD% values below 3%. The solubility of both compounds increased with temperature in every solvent. The Hansen solubility parameters indicate that both compounds are generally compatible with the solvents investigated. Insight into solute–solvent interactions was obtained through the calculation of solvation free energy. Based on PXRD data, the crystal structure of (R,S)-finerenone was predicted to adopt a monoclinic system. Furthermore, by means of Hirshfeld surface analysis and the corresponding 2D fingerprint plots, the types of intermolecular interactions were clarified, which provides structural support for elucidating the microscopic mechanism underlying its solubility behavior. By means of ternary phase diagram analysis, (R,S)-finerenone was confirmed to exhibit the characteristics of a racemic compound. The findings provide foundational insight for designing resolution strategies for this chiral compound.