3-acetoxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one | 97801-78-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并硫氮卓类
• 英文名称: 3-acetoxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
• 英文别名: 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-2-(4-methoxyphenyl)-；[2-(4-methoxyphenyl)-4-oxo-5H-1,5-benzothiazepin-3-yl] acetate
• CAS: 97801-78-0
• 化学式: C₁₈H₁₅NO₄S
• 分子量: 341.387
• InChiKey: YRWWWPMLATUJOI-UHFFFAOYSA-N

物化性质

• 熔点：
  206-207 °C
• 沸点：
  531.6±50.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  89.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-acetoxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one 在 正丁基锂 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 28.0h， 生成 (2RS, 3SR)-5-<2-(dimethylamino)ethyl>-2,3-dihydro-3-hydroxy-2-hydroxymethyl-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
  参考文献：
  名称：

  Morimoto, Masamichi; Kohno, Harumichi; Yasuda, Kosuke, Heterocycles, 1990, vol. 30, # 1, p. 471 - 486

  摘要：

  DOI：
• 作为产物：
  描述：

  cis-(+)-2-(4'-methoxyphenyl)-3-hydroxy-2,3-dihydro-1,5-benzothiazepine-4(5H)-one 在 吡啶 乙酸酐 作用下， 以 水 、 二甲基亚砜 为溶剂， 以84.7%的产率得到3-acetoxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
  参考文献：
  名称：

  PROCESS FOR THE RECYCLE OF A WASTE PRODUCT OF DILTIAZEM SYNTHESIS

  摘要：

  公开号：

  EP1025080B1

文献信息

• DRUG DERIVATIVES
  申请人：Craighead Mark

  公开号：US20130225594A1

  公开（公告）日：2013-08-29

  The present invention relates to derivatives of known active pharmaceutical compounds. These derivatives are differentiated from the parent active compound by virtue of being redox derivatives of the active compound. This means that one or more of the functional groups in the active compound has been converted to another group in one or more reactions which may be considered to represent a change of oxidation state. We refer to these compounds generally as redox derivatives. The derivatives of the invention may be related to the original parent active pharmaceutical compound by only a single step transformation, or may be related via several synthetic steps including one or more changes of oxidation state. In certain cases, the functional group obtained after two or more transformations may be in the same oxidation state as the parent active compound (and we include these compounds in our definition of redox derivatives). In other cases, the oxidation state of the derivative of the invention may be regarded as being different from that of the parent compound. In many cases, the compounds of the invention have inherent therapeutic activity on their own account. In some cases, this activity relative to the same target or targets of the parent compound is as good as or better than the activity which the parent compound has against the target or targets.

  本发明涉及已知活性药物化合物的衍生物。这些衍生物通过是活性化合物的氧化还原衍生物与母体活性化合物相区别。这意味着活性化合物中的一个或多个官能团已转化为另一组，在一项或多项反应中，这可以被认为代表氧化态的变化。我们通常将这些化合物称为氧化还原衍生物。发明中的衍生物可能与原始母体活性药物化合物仅通过单一步骤转换有关，或者可能通过包括一个或多个氧化态变化的几个合成步骤与之相关。在某些情况下，经过两个或更多转换后获得的官能团可能与母体活性化合物处于相同的氧化态（我们将这些化合物包括在我们的氧化还原衍生物定义中）。在其他情况下，发明的衍生物的氧化态可以被认为是与母体化合物不同的。在许多情况下，发明中的化合物本身就具有固有的治疗活性。在某些情况下，相对于母体化合物的相同靶点或靶点，这种活性与母体化合物针对该靶点或靶点的活性一样好或更好。
• Process for the recycle of a waste product of diltiazem synthesis
  申请人：Zamon Group S.p.A.

  公开号：US06114523A1

  公开（公告）日：2000-09-05

  A process which allows the re-use of compounds of formula ##STR1## in diltiazem synthesis through a process of conversion to a mixture of enantiomers III-(2R,3R) and III-(2S,3S) is described.

  描述了一种允许在地尔地平合成中通过将化合物##STR1##转化为对映体混合物III-(2R,3R)和III-(2S,3S)的过程的方法。
• Process for preparing optically active benzothiazepine compounds by
  申请人：Tanabe Seiyaku Co., Ltd.

  公开号：US05310904A1

  公开（公告）日：1994-05-10

  Process for preparing optically active cis-3-hydroxy-2,3-dihydro-1,5-benzothiazepin-4(5H)-one compounds [I] of the formula: ##STR1## wherein Ring A and Ring B are substituted or unsubstituted benzene, R.sup.1 is hydrogen or di-lower alkylaminoalkyl, which comprises subjecting 1,5-benzothiazepin-4(5H)-one (II) of the formula [II]: ##STR2## wherein R.sup.4 is hydrogen or lower alkanoyl, and the other symbols are the same as defined above, to asymmetric reduction with a reaction product of optically active .alpha.-amino acid and metal hydride, in high optically yield, and said compounds [I] are very important as intermediate for preparing various medicines.

  制备光学活性的顺式-3-羟基-2,3-二氢-1,5-苯并噻吩-4(5H)-酮化合物[I]的过程，其中环A和环B被取代或未取代的苯环，R.sup.1是氢或二-低烷基氨基烷基，包括将式[II]的1,5-苯并噻吩-4(5H)-酮：##STR2##其中R.sup.4为氢或低烷酰基，其他符号如上所定义，与光学活性.alpha.-氨基酸和金属氢化物的反应产物进行不对称还原，得到高光学产率，这些化合物[I]是制备各种药物的重要中间体。
• Process for preparing optically active benzothiazepine compounds by asymmetric reduction
  申请人：TANABE SEIYAKU CO., LTD.

  公开号：EP0551076A1

  公开（公告）日：1993-07-14

  Process for preparing optically active cis-3-hydroxy-2,3-dihydro-1,5-benzothiazepin-4(5H)-one compounds [I] of the formula: wherein Ring A and Ring B are substituted or unsubstituted benzene, R¹ is hydrogen or di-lower alkylaminoalkyl, which comprises subjecting 1,5-benzothiazepin-4(5H)-one (II) of the formula [II]: wherein R⁴ is hydrogen or lower alkanoyl, and the other symbols are the same as defined above, to asymmetric reduction with a reaction product of optically active α-amino acid and metal hydride, in high optically yield, and said compounds [I] are very important as intermediate for preparing various medicines.

  制备光学活性顺式-3-羟基-2,3-二氢-1,5-苯并硫氮杂卓-4(5H)-酮化合物[I]的工艺： 其中环 A 和环 B 是取代或未取代的苯，R¹ 是氢或二低级烷基氨基烷基，该工艺包括将式[II]的 1，5-苯并硫氮杂卓-4(5H)-酮(II)： 其中 R⁴为氢或低级烷酰基，其他符号与上述定义相同，用光学活性 α-氨基酸和金属氢化物的反应产物进行不对称还原，光学收率高，所述化合物[I]是制备各种药物的非常重要的中间体。
• [EN] DRUG DERIVATIVES<br/>[FR] DÉRIVÉS DE MÉDICAMENTS
  申请人：REDX PHARMA LTD

  公开号：WO2012063085A3

  公开（公告）日：2012-08-02