The Molecular Structure of Procaterol Hydrochloride Hemihydrate [5-(1-Hydroxy-2-isopropylaminobutyl)-8-hydroxy-2-quinolone Hydrochloride Hemihydrate, OPC-2009]

  • 木戸 勝
    Tokushima Research Institute, Otsuka Pharmaceutical Co., Ltd.
  • 三浦 巌
    Tokushima Research Institute, Otsuka Pharmaceutical Co., Ltd.
  • 真鍋 義曄
    Tokushima Research Institute, Otsuka Pharmaceutical Co., Ltd.
  • 中川 量之
    Tokushima Research Institute, Otsuka Pharmaceutical Co., Ltd.

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The molecular structure of procaterol hydrochloride hemihydrate (C_<16>H_<22>N_2O_3・HCl・1/2H_2O) was determined by X-ray diffraction analysis. The crystal is orthorhombic with the space group P22_12_1 and Z=4. The cell dimensions are a=7.247 (2), b=12.491 (8), and c=18.822 (13) A. The structure was solved by a direct method using the MULTAN program and refined by a block-diagonal least-squares method to give a final R-value of 0.069. The N (2')^+ cation of the side chain forms two hydrogen bonds with Cl^- anion and a water molecule but not with O (3') atom, although O (3')-C (11)-C (12)-N (2') is gauche (53°) with a close intramolecular N (2')-O (3') distance of 2.679 (7) A. It was confirmed by proton magnetic resonance spectroscopic measurements that the molecular conformation found in the crystal is retained in solution as a preferred conformation.

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