Methyl 2-[(3,4-dichloroanilino)methyl]-3-hydroxy-5-methoxy-6-methylbenzoate | 950642-50-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Methyl 2-[(3,4-dichloroanilino)methyl]-3-hydroxy-5-methoxy-6-methylbenzoate
• CAS: 950642-50-9
• 化学式: C₁₇H₁₇Cl₂NO₄
• 分子量: 370.232
• InChiKey: FPUSEASJIULUIB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  67.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Methyl 2-[(3,4-dichloroanilino)methyl]-3-hydroxy-5-methoxy-6-methylbenzoate 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 3.0h， 生成 2-(3,4-dichlorophenyl)-4-hydroxy-6-methoxy-7-methyl-3H-isoindol-1-one
  参考文献：
  名称：

  Design, synthesis, and structure–activity relationship studies of new phenolic DNA gyrase inhibitors

  摘要：

  Starting from a biased needle screening hit 3a, we report herein the design and synthesis of a series of novel 2,3-dihydroisoindol-l-ones structurally related to cyclothialidine 2 with DNA gyrase inhibitory activity. In this series, some compounds exhibited promising antibacterial activity against Gram-positive bacterial strains.(c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.065
• 作为产物：
  描述：

  2-formyl-3-hydroxy-5-methoxy-6-methylbenzoic acid methyl ester 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 13.0h， 生成 Methyl 2-[(3,4-dichloroanilino)methyl]-3-hydroxy-5-methoxy-6-methylbenzoate
  参考文献：
  名称：

  Design, synthesis, and structure–activity relationship studies of new phenolic DNA gyrase inhibitors

  摘要：

  Starting from a biased needle screening hit 3a, we report herein the design and synthesis of a series of novel 2,3-dihydroisoindol-l-ones structurally related to cyclothialidine 2 with DNA gyrase inhibitory activity. In this series, some compounds exhibited promising antibacterial activity against Gram-positive bacterial strains.(c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.065

文献信息

• Design, synthesis, and structure–activity relationship studies of new phenolic DNA gyrase inhibitors
  作者：Thomas Lübbers、Peter Angehrn、Hans Gmünder、Silvia Herzig

  DOI：10.1016/j.bmcl.2006.12.065

  日期：2007.8

  Starting from a biased needle screening hit 3a, we report herein the design and synthesis of a series of novel 2,3-dihydroisoindol-l-ones structurally related to cyclothialidine 2 with DNA gyrase inhibitory activity. In this series, some compounds exhibited promising antibacterial activity against Gram-positive bacterial strains.(c) 2007 Elsevier Ltd. All rights reserved.