Bayesian Optimization-Assisted Screening to Identify Improved Reaction Conditions for Spiro-Dithiolane Synthesis
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- Masaru Kondo
- SANKEN, Osaka University, Ibaraki-shi 567-0047, Japan
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- Hettiarachchige Dona Piyumi Wathsala
- Asahi Chemical Co., Ltd., Mitsuya-Minami, Yodogawa Ward, Osaka-shi 532-0035, Japan
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- Kazunori Ishikawa
- SANKEN, Osaka University, Ibaraki-shi 567-0047, Japan
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- Daisuke Yamashita
- Asahi Chemical Co., Ltd., Mitsuya-Minami, Yodogawa Ward, Osaka-shi 532-0035, Japan
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- Takeshi Miyazaki
- Asahi Chemical Co., Ltd., Mitsuya-Minami, Yodogawa Ward, Osaka-shi 532-0035, Japan
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- Yoji Ohno
- Asahi Chemical Co., Ltd., Mitsuya-Minami, Yodogawa Ward, Osaka-shi 532-0035, Japan
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- Hiroaki Sasai
- SANKEN, Osaka University, Ibaraki-shi 567-0047, Japan
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- Takashi Washio
- SANKEN, Osaka University, Ibaraki-shi 567-0047, Japan
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- Shinobu Takizawa
- SANKEN, Osaka University, Ibaraki-shi 567-0047, Japan
抄録
<jats:p>Bayesian optimization (BO)-assisted screening was applied to identify improved reaction conditions toward a hundred-gram scale-up synthesis of 2,3,7,8-tetrathiaspiro[4.4]nonane (1), a key synthetic intermediate of 2,2-bis(mercaptomethyl)propane-1,3-dithiol [tetramercaptan pentaerythritol]. Starting from the initial training set (ITS) consisting of six trials sampled by random screening for BO, suitable parameters were predicted (78% conversion yield of spiro-dithiolane 1) within seven experiments. Moreover, BO-assisted screening with the ITS selected by Latin hypercube sampling (LHS) further improved the yield of 1 to 89% within the eight trials. The established conditions were confirmed to be satisfactory for a hundred grams scale-up synthesis of 1.</jats:p>
収録刊行物
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- Molecules
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Molecules 28 (13), 5180-, 2023-07-03
MDPI AG