5-chloro-2-(2,3-dihydroxypropyl)-1,2-benzisoxazol-3-one | 76169-69-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并异恶唑
• 英文名称: 5-chloro-2-(2,3-dihydroxypropyl)-1,2-benzisoxazol-3-one
• 英文别名: 5-chloro-2-(2,3-dihydroxypropyl)-1,2-benzoxazol-3-one
• CAS: 76169-69-2
• 化学式: C₁₀H₁₀ClNO₄
• 分子量: 243.647
• InChiKey: GCZPRAQRQWLBBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  70
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-chloro-2-(2,3-dihydroxypropyl)-1,2-benzisoxazol-3-one 生成 [3-(5-chloro-3-oxo-1,2-benzoxazol-2-yl)-2-hydroxypropyl] 4-methylpiperazine-1-carboxylate
  参考文献：
  名称：

  NAGANO, MITSUO;SAKAI, DZYUNITI;IVATA, NOBUESI

  摘要：

  DOI：

文献信息

• Isoxazole derivatives for use as cerebro-active drugs and central muscle
  申请人：Sankyo Company, Limited

  公开号：US05321037A1

  公开（公告）日：1994-06-14

  Compounds of formula (I): ##STR1## [in which: either (a) the dotted line ( ) is a single bond; A=is oxygen; and B is a group of formula (II): ##STR2## (in which m is 0 and n is 0 or 1) or (b) the dotted line ( ) is a double bond; A=is said group of formula (II) in which m is 1 and n is 0 or 1; and B is absent; and R.sup.1 is hydrogen, halogen, alkyl, alkenyl, alkynyl, optionally substituted benzyl or optionally substituted phenyl; R.sup.2 is hydrogen, halogen, alkyl, optionally substituted phenyl or heterocyclic; or R.sup.1 and R.sup.2, together with the carbon atoms to which they are attached, are a hydrocarbon ring fused to the isoxazole ring; R.sup.3 and R.sup.4 are each hydrogen, alkyl, optionally substituted benzyl or optionally substituted phenyl; or R.sup.3, R.sup.4 and the nitrogen atom to which they are attached together represent an alicyclic amino group]; and salts thereof may be used for the treatment of cerebral circulatory problems and for use as centrally acting muscle relaxants.

  式(I)的化合物：[其中：(a)虚线( )为单键；A为氧；B为式(II)的基团：(其中m为0，n为0或1)；或者(b)虚线( )为双键；A为式(II)中m为1，n为0或1的基团；B不存在；R.sup.1为氢、卤素、烷基、烯基、炔基、可选择取代的苄基或可选择取代的苯基；R.sup.2为氢、卤素、烷基、可选择取代的苯基或杂环基；或者R.sup.1和R.sup.2连同它们连接的碳原子一起，形成与异噁唑环融合的碳氢环；R.sup.3和R.sup.4分别为氢、烷基、可选择取代的苄基或可选择取代的苯基；或者R.sup.3、R.sup.4和它们连接的氮原子一起代表脂环氨基];以及其盐可用于治疗脑循环问题和用作中枢作用肌肉松弛剂。
• Use of isoxazolin-3-one derivatives as antidepressants
  申请人：Sankyo Company, Limited

  公开号：US05217970A1

  公开（公告）日：1993-06-08

  A method of treating depression comprising administering to a patient an effective antidepressive amount of a compound of the formula ##STR1## wherein either (i) the endocyclic dotted line ( ) is a double bond; the exoxyclic dotted line ( ) is a single bond; A is ##STR2## m is 1; n is 0; R.sup.3 and R.sup.4 are hydrogen, C.sub.1 -C.sub.4 alkyl, benzyl or phenyl or R.sup.3, R.sup.4 and the nitrogen to which they are attached represent an alicyclic amino having 5 or 6 ring atoms, of which one ring atom is nitrogen and one ring atom is optionally an additional nitrogen, oxygen or sulfur heteroatom; R.sup.1 is hydrogen, halogen C.sub.1 -C.sub.4 alkyl C.sub.2 -C.sub.4 alkenyl, C.sub.2 -C.sub.4 alkynyl, benzyl or phenyl; and R.sup.2 is hydrogen, C.sub.1 -C.sub.4 alkyl phenyl or a 5- or 6- membered heterocyclic; or (ii) the endocyclic dotted line ( ) is a single bond; the exocyclic dotted line ( ) is a double bond; A is oxygen; B is ##STR3## m is 0; n is 1; R.sup.3, R.sup.4 and the nitrogen to which they are attached together represent an alicyclic amino group having 5 or 6 ring atoms, of which one ring atom is nitrogen and one ring atom is optionally an additional nitrogen, oxygen or sulfur heteroatom; and R.sup.1 and R.sup.2, together with the carbon to which they are attached, represent phenyl fused to the isoxazole ring.

  一种治疗抑郁症的方法，包括向患者施用一种有效的抗抑郁化合物，该化合物的化学式为##STR1##其中，要么（i）内环虚线（）是双键；外环虚线（）是单键；A是##STR2##m为1；n为0；R.sup.3和R.sup.4是氢，C.sub.1-C.sub.4烷基，苯甲基或苯基，或R.sup.3，R.sup.4和它们所连接的氮表示具有5或6个环原子的脂环氨基，其中一个环原子是氮，另一个环原子可以是另外的氮、氧或硫杂原子；R.sup.1是氢，卤素C.sub.1-C.sub.4烷基C.sub.2-C.sub.4烯基，C.sub.2-C.sub.4炔基，苯甲基或苯基；R.sup.2是氢，C.sub.1-C.sub.4烷基苯基或5-或6-成员杂环；或者（ii）内环虚线（）是单键；外环虚线（）是双键；A是氧；B是##STR3##m为0；n为1；R.sup.3，R.sup.4和它们所连接的氮一起表示具有5或6个环原子的脂环氨基团，其中一个环原子是氮，另一个环原子可以是另外的氮、氧或硫杂原子；R.sup.1和R.sup.2与它们所连接的碳一起表示与异噁唑环融合的苯基。
• Isoxazole derivatives for use as cerebro-active drugs and central muscle relaxants
  申请人：Sankyo Company Limited

  公开号：EP0335723B1

  公开（公告）日：1991-12-04
• Use of Isoxazolin-3-one Derivatives as antidepressants
  申请人：Sankyo Company Limited

  公开号：EP0405905B1

  公开（公告）日：1995-12-06
• US5116839A
  申请人：——

  公开号：US5116839A

  公开（公告）日：1992-05-26