5-amino-3-(4-chlorophenyl)-6-hydroxyindan-1-one | 483288-01-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 5-amino-3-(4-chlorophenyl)-6-hydroxyindan-1-one
• 英文别名: 5-Amino-3-(4-chlorophenyl)-6-hydroxy-2,3-dihydroinden-1-one
• CAS: 483288-01-3
• 化学式: C₁₅H₁₂ClNO₂
• 分子量: 273.719
• InChiKey: OYLCCSUKRFUFSS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  63.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-amino-3-(4-chlorophenyl)-6-hydroxyindan-1-one 、 碘甲烷 在 sodium ethanolate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以63%的产率得到5-amino-3-(4-chlorophenyl)-6-methoxyindan-1-one
  参考文献：
  名称：

  Investigations of new lead structures for the design of novel cyclooxygenase-2 inhibitors

  摘要：

  On the basis of molecular modelling studies, five new compounds were synthesised and studied in an attempt to design new lead structures as selective COX-2 inhibitors. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

  DOI：

  10.1016/s0223-5234(02)01373-9
• 作为产物：
  描述：

  5-(4-chlorophenyl)-3H-indano[5,6-d]oxazol-2,7-dione 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 24.0h， 以50%的产率得到5-amino-3-(4-chlorophenyl)-6-hydroxyindan-1-one
  参考文献：
  名称：

  Investigations of new lead structures for the design of novel cyclooxygenase-2 inhibitors

  摘要：

  On the basis of molecular modelling studies, five new compounds were synthesised and studied in an attempt to design new lead structures as selective COX-2 inhibitors. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

  DOI：

  10.1016/s0223-5234(02)01373-9

文献信息

• Investigations of new lead structures for the design of novel cyclooxygenase-2 inhibitors
  作者：Chang Ha Park、Xavier Siomboing、Saı̈d Yous、Bernard Gressier、Michel Luyckx、Philippe Chavatte

  DOI：10.1016/s0223-5234(02)01373-9

  日期：2002.6

  On the basis of molecular modelling studies, five new compounds were synthesised and studied in an attempt to design new lead structures as selective COX-2 inhibitors. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.