1-<2'-(chloromethyl)benzyl>-5-nitro-1H-indazol-3-ol | 150929-42-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: 1-<2'-(chloromethyl)benzyl>-5-nitro-1H-indazol-3-ol
• 英文别名: VA2-17；1-[[2-(chloromethyl)phenyl]methyl]-5-nitro-2H-indazol-3-one
• CAS: 150929-42-3
• 化学式: C₁₅H₁₂ClN₃O₃
• 分子量: 317.732
• InChiKey: LMSVNBPLEMOWBR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  78.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-<2'-(chloromethyl)benzyl>-5-nitro-1H-indazol-3-ol 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 以97%的产率得到2-nitro-6,11-dihydro-13H-indazolo<1,2-b>phthalazin-13-one
  参考文献：
  名称：

  Aran, Vicente J.; Asensio, Juan L.; Ruiz, Jose R., Journal of the Chemical Society. Perkin transactions I, 1993, # 10, p. 1119 - 1128

  摘要：

  DOI：
• 作为产物：
  描述：

  5-nitro-1H-indazole-1-spiro-2'-isoindolin-3-ylio oxide 在 盐酸 作用下， 以86%的产率得到1-<2'-(chloromethyl)benzyl>-5-nitro-1H-indazol-3-ol
  参考文献：
  名称：

  Aran, Vicente J.; Asensio, Juan L.; Ruiz, Jose R., Journal of the Chemical Society. Perkin transactions I, 1993, # 10, p. 1119 - 1128

  摘要：

  DOI：

文献信息

• Aran, Vincente J.; Flores, Maria; Munoz, Pilar, Liebigs Annalen, 1995, # 5, p. 817 - 824
  作者：Aran, Vincente J.、Flores, Maria、Munoz, Pilar、Ruiz, Jose R.、Sanchez-Verdu, Prado、Stud, Manfred

  DOI：——

  日期：——
• Synthesis and biological properties of new 5-nitroindazole derivatives
  作者：Vicente J. Arán、Carmen Ochoa、Lucı́a Boiani、Pablo Buccino、Hugo Cerecetto、Alejandra Gerpe、Mercedes González、David Montero、Juan José Nogal、Alicia Gómez-Barrio、Amaya Azqueta、Adela López de Ceráin、Oscar E. Piro、Eduardo E. Castellano

  DOI：10.1016/j.bmc.2005.02.043

  日期：2005.5

  A series of new 3-alkoxy- or 3-hydroxy-1-[co-(dialkylamino)alkyl]-5-nitroindazoles have been synthesized and their trichomonacidal, antichagasic and antineoplastic properties studied. Five derivatives (5, 6, 8, 9 and 17) showed remarkable trichomonacidal activity against Trichomonas vaginalis at 10 mu g/mL concentration. Three compounds (8, 10, 11) exhibited interesting antichagasic activity and these same compounds moderate antineoplastic activity against TK-10 and HT-29 cell lines. Unspecific cytotoxicity against macrophages has also been evaluated and only compounds 9, 10 and 11 resulted cytotoxic at the higher dose evaluated (100 mu g/mL), loosing cytotoxicity at lower doses. QSAR studies have been carried out. X-ray crystallographic study of compound 8 has been performed. (c) 2005 Elsevier Ltd. All rights reserved.
• Aran, Vicente J.; Asensio, Juan L.; Ruiz, Jose R., Journal of the Chemical Society. Perkin transactions I, 1993, # 10, p. 1119 - 1128
  作者：Aran, Vicente J.、Asensio, Juan L.、Ruiz, Jose R.、Stud, Manfred

  DOI：——

  日期：——