6-hydroxy-5-iodo-chromen-2-one | 90483-91-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 6-hydroxy-5-iodo-chromen-2-one
• 英文别名: 6-Hydroxy-5-iod-cumarin；2H-1-Benzopyran-2-one, 6-hydroxy-5-iodo-；6-hydroxy-5-iodochromen-2-one
• CAS: 90483-91-3
• 化学式: C₉H₅IO₃
• 分子量: 288.041
• InChiKey: QEEDRWGYELREJM-UHFFFAOYSA-N

物化性质

• 熔点：
  244-245 °C
• 沸点：
  381.7±42.0 °C(Predicted)
• 密度：
  2.093±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-hydroxy-5-iodo-chromen-2-one 在 bis(η3-allyl-μ-chloropalladium(II)) 、 四丁基氟化铵 、 thallium(III) nitrate 、 亚磷酸三乙酯 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 生成 6-methoxy-5-vinylcoumarin
  参考文献：
  名称：

  Efficient and Convenient Synthesis of Angular Furanocoumarines from Hydroxycoumarines.

  摘要：

  角呋喃香豆素（1）是通过卤代羟基香豆素（5 或 6）与氯二甲基乙烯基硅烷（8）和钯催化剂发生乙烯基化反应、Tl(NO3)3 在甲醇中氧化以及酸处理等连续反应合成的。

  DOI：

  10.1248/cpb.44.1986
• 作为产物：
  描述：

  6-羟基香豆素 在 N,N,N-trimethylbenzenemethanaminium dichloroiodate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 以90%的产率得到6-hydroxy-5-iodo-chromen-2-one
  参考文献：
  名称：

  Efficient and Convenient Synthesis of Angular Furanocoumarines from Hydroxycoumarines.

  摘要：

  角呋喃香豆素（1）是通过卤代羟基香豆素（5 或 6）与氯二甲基乙烯基硅烷（8）和钯催化剂发生乙烯基化反应、Tl(NO3)3 在甲醇中氧化以及酸处理等连续反应合成的。

  DOI：

  10.1248/cpb.44.1986

文献信息

• EP1904468A4
  申请人：——

  公开号：EP1904468A4

  公开（公告）日：2009-04-22
• PARP MODULATORS AND TREATMENT OF CANCER
  申请人：Bipar Sciences, Inc.

  公开号：EP1904468A2

  公开（公告）日：2008-04-02
• Parp Modulators and Treatment of Cancer
  申请人：Kun Ernest

  公开号：US20070015814A1

  公开（公告）日：2007-01-18

  The invention relates to a method of modulating poly(ADP-ribose)polymerase-1 (PARP-1) activity in a mammal comprising administering to a mammal an effective amount of an organic aromatic compound having from 4 to about 35 carbon atoms, wherein said organic aromatic compound is capable of binding the arginine-34 moiety located in Zinc finger-1 of the PARP-1 enzyme and wherein said organic aromatic compound has electron donating capabilities such that it's π-electron system will interact with the positively charged (cationic) guanidinium moiety of the specific arginine-34 residue of the Zinc-1 finger of PARP-1 and does not contain benzamide or lactam substituents. In particular, substituted benzopyrones and substituted indoles and their pharmaceutical compositions containing such compounds that modulate the activity of PARP-1, are described. The invention is also directed to the composition of matter, kits and methods for their therapeutic and/or prophylactic use in treating diseases and disorders described herein, by administering effective amounts of such compounds. Preferably, the compositions and methods provided herein inhibit PARP activity.
• PARP Modulators and Treatment of Cancer
  申请人：KUN Ernest

  公开号：US20090076122A1

  公开（公告）日：2009-03-19

  The invention relates to a method of modulating poly(ADP-ribose)polymerase-1 (PARP-1) activity in a mammal comprising administering to a mammal an effective amount of an organic aromatic compound having from 4 to about 35 carbon atoms, wherein said organic aromatic compound is capable of binding the arginine-34 moiety located in Zinc finger-1 of the PARP-1 enzyme and wherein said organic aromatic compound has electron donating capabilities such that it's π-electron system will interact with the positively charged (cationic) guanidinium moiety of the specific arginine-34 residue of the Zinc-1 finger of PARP-1 and does not contain benzamide or lactam substituents. In particular, substituted benzopyrones and substituted indoles and their pharmaceutical compositions containing such compounds that modulate the activity of PARP-1, are described. The invention is also directed to the composition of matter, kits and methods for their therapeutic and/or prophylactic use in treating diseases and disorders described herein, by administering effective amounts of such compounds. Preferably, the compositions and methods provided herein inhibit PARP activity.
• Methods and compositions for the treatment of cancer using benzopyrone-type PARP inhibitors
  申请人：Ossovskaya Valeria

  公开号：US20090149417A1

  公开（公告）日：2009-06-11

  The present invention provides compositions of matter, kits and methods for their use in the treatment of cancer. In particular, the invention provides compositions and methods for treating cancer in a subject by inhibiting a poly-ADP-ribose polymerase, as well as providing formulations and modes of administering such compositions.