3-乙酰氧基-5-碘-苯并呋喃 | 60770-38-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 中文名称: 3-乙酰氧基-5-碘-苯并呋喃
• 英文名称: 3-acetoxy-5-iodo-benzofuran
• 英文别名: acetic acid 5-iodobenzofuran-3-yl ester；5-Iod-3-acetoxy-benzofuran；(5-iodo-1-benzofuran-3-yl) acetate
• CAS: 60770-38-9
• 化学式: C₁₀H₇IO₃
• 分子量: 302.068
• InChiKey: APHMTZHXMGULRE-UHFFFAOYSA-N

物化性质

• 熔点：
  48 °C(Solv: methanol (67-56-1))
• 沸点：
  175.5 °C(Press: 10 Torr)
• 密度：
  1.819±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  39.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-乙酰氧基-5-碘-苯并呋喃 在 盐酸 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 5-碘-3-苯并呋喃酮
  参考文献：
  名称：

  Synthesis, antibacterial activity, and quantitative structure–activity relationships of new (Z)-2-(nitroimidazolylmethylene)-3()-benzofuranone derivatives

  摘要：

  A new series of (Z)-2-(1-methyl-5-nitroimidazole-2-ylmethylene)-3(2H)-benzofuranones (11a-p) and (Z)-2-(1-methyl-4-nitroimidazole-5-ylmethylene)-3(2H)-benzofuranones (12a-m) were synthesized and assayed for their antibacterial activity against Gram-positive and Gram-negative bacteria. Most of the 5-nitroimidazole analogues (11a-p) showed a remarkable inhibition of a wide spectrum of Gram-positive bacteria (Staphylococcus aureus, Streptococcus epidermidis, MRSA, and Bacillus subtilis) and Gram-negative Klebsiella pneumoniae, whereas 4-nitroimidazole analogues (12a-m) were not effective against selected bacteria. The quantitative structure-activity relationship investigations were applied to find out the correlation between the experimentally evaluated activities with various parameters of the compounds studied. The QSAR models built in this work had reasonable predictive power and could be explained by the observed trends in activities. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.09.062
• 作为产物：
  描述：

  2-(羧基甲氧基)-5-碘苯甲酸 、 乙酸酐 在 sodium acetate 、 溶剂黄146 作用下， 反应 4.0h， 生成 3-乙酰氧基-5-碘-苯并呋喃
  参考文献：
  名称：

  Synthesis, antibacterial activity, and quantitative structure–activity relationships of new (Z)-2-(nitroimidazolylmethylene)-3()-benzofuranone derivatives

  摘要：

  A new series of (Z)-2-(1-methyl-5-nitroimidazole-2-ylmethylene)-3(2H)-benzofuranones (11a-p) and (Z)-2-(1-methyl-4-nitroimidazole-5-ylmethylene)-3(2H)-benzofuranones (12a-m) were synthesized and assayed for their antibacterial activity against Gram-positive and Gram-negative bacteria. Most of the 5-nitroimidazole analogues (11a-p) showed a remarkable inhibition of a wide spectrum of Gram-positive bacteria (Staphylococcus aureus, Streptococcus epidermidis, MRSA, and Bacillus subtilis) and Gram-negative Klebsiella pneumoniae, whereas 4-nitroimidazole analogues (12a-m) were not effective against selected bacteria. The quantitative structure-activity relationship investigations were applied to find out the correlation between the experimentally evaluated activities with various parameters of the compounds studied. The QSAR models built in this work had reasonable predictive power and could be explained by the observed trends in activities. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.09.062

文献信息

• [EN] NOVEL COMPOUNDS AS PHARMACEUTICAL AGENTS<br/>[FR] DERIVES PYRAZOLO CONDENSES
  申请人：LILLY CO ELI

  公开号：WO2004050659A1

  公开（公告）日：2004-06-17

  The current invention relates to compounds of the formula:(Ia) and the pharmaceutically acceptable salts thereof and their use as TGF-beta signal transduction inhibitors for treating cancer and other diseases in a patient in need thereof by administration of said compounds.

  目前的发明涉及以下式(Ia)的化合物及其药用盐，以及它们作为TGF-beta信号传导抑制剂用于治疗患有癌症和其他疾病的患者的用途，通过给予这些化合物进行治疗。
• Novel compounds as pharmaceutical agents
  申请人：Beight Wade Douglas

  公开号：US20060058295A1

  公开（公告）日：2006-03-16

  The current invention relates to compounds of the formula: (Ia) and the pharmaceutically acceptable salts thereof and their use as TGF-beta signal transduction inhibitors for treating cancer and other diseases in a patient in need thereof by administration of said compounds.

  本发明涉及以下化合物的公式：（Ia），以及其药学上可接受的盐，并通过给予该化合物的途径将其用作TGF-beta信号转导抑制剂，以治疗患有癌症和其他疾病的患者。
• Compounds as pharmaceutical agents
  申请人：Eli Lilly and Company

  公开号：US07405299B2

  公开（公告）日：2008-07-29

  The current invention relates to compounds of the formula: (Ia) and the pharmaceutically acceptable salts thereof and their use as TGF-beta signal transduction inhibitors for treating cancer and other diseases in a patient in need thereof by administration of said compounds.

  本发明涉及公式（Ia）的化合物及其药学上可接受的盐，并且通过给患者使用这些化合物，作为TGF-beta信号转导抑制剂来治疗癌症和其他疾病。
• CAGNIANT P.; KIRSCH G., C. R. ACAD. SCI <CHDC-AQ>, 1976, C 282, NO 21, 993-996
  作者：CAGNIANT P.、 KIRSCH G.

  DOI：——

  日期：——
• CONDENSED PYRAZOLO DERIVATIVES
  申请人：ELI LILLY AND COMPANY

  公开号：EP1567527A1

  公开（公告）日：2005-08-31