[4-(6,7-Difluoro-quinoxalin-2-ylamino)-phenyl]-acetic acid | 476374-09-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: [4-(6,7-Difluoro-quinoxalin-2-ylamino)-phenyl]-acetic acid
• CAS: 476374-09-1
• 化学式: C₁₆H₁₁F₂N₃O₂
• 分子量: 315.279
• InChiKey: VNLQJYZZNQBAJJ-UHFFFAOYSA-N

物化性质

• 沸点：
  512.1±50.0 °C(Predicted)
• 密度：
  1.487±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.28
• 重原子数：
  23.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  75.11
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  [4-(6,7-Difluoro-quinoxalin-2-ylamino)-phenyl]-acetic acid 在 sodium hydroxide 、 氰基磷酸二乙酯 、 三乙胺 作用下， 以 乙醇 为溶剂， 反应 6.0h， 生成 (S)-2-{2-[4-(6,7-Difluoro-quinoxalin-2-ylamino)-phenyl]-acetylamino}-pentanedioic acid
  参考文献：
  名称：

  Quinoxaline chemistry. Part 14. 4-(2-Quinoxalylamino)-phenylacetates and 4-(2-quinoxalylamino)-phenylacetyl-l-glutamates as analogues–homologues of classical antifolate agents. Synthesis and evaluation of in vitro anticancer activity

  摘要：

  Among a new series of 26 4-(3-substituted-2-quinoxalylamino)phenylacetates and 4-(3-substituted-2-quinoxalylamino)-phenylacetyl-L-glutamates, eight were selected at NO for evaluation of their in vitro anticancer activity. The results obtained in comparison with the corresponding nor-compounds series seem to indicate that this type of homologation is not helpful. (C) 2002 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(01)01159-4
• 作为产物：
  描述：

  2-氯-6,7-二氟喹喔啉 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 17.0h， 生成 [4-(6,7-Difluoro-quinoxalin-2-ylamino)-phenyl]-acetic acid
  参考文献：
  名称：

  Quinoxaline chemistry. Part 14. 4-(2-Quinoxalylamino)-phenylacetates and 4-(2-quinoxalylamino)-phenylacetyl-l-glutamates as analogues–homologues of classical antifolate agents. Synthesis and evaluation of in vitro anticancer activity

  摘要：

  Among a new series of 26 4-(3-substituted-2-quinoxalylamino)phenylacetates and 4-(3-substituted-2-quinoxalylamino)-phenylacetyl-L-glutamates, eight were selected at NO for evaluation of their in vitro anticancer activity. The results obtained in comparison with the corresponding nor-compounds series seem to indicate that this type of homologation is not helpful. (C) 2002 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(01)01159-4