3-methyl-10-(o-ethylphenyl)isoalloxazine | 104870-02-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 蝶啶及其衍生物
• 英文名称: 3-methyl-10-(o-ethylphenyl)isoalloxazine
• 英文别名: Benzo[g]pteridine-2,4(3H,10H)-dione, 10-(2-ethylphenyl)-3-methyl-；10-(2-ethylphenyl)-3-methylbenzo[g]pteridine-2,4-dione
• CAS: 104870-02-2；116138-25-1；116138-26-2
• 化学式: C₁₉H₁₆N₄O₂
• 分子量: 332.362
• InChiKey: RTMDICMDIJLALY-UHFFFAOYSA-N

物化性质

• 熔点：
  270-272 °C
• 沸点：
  491.4±38.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  65.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-methyl-10-(o-ethylphenyl)isoalloxazine 生成 10-(2-ethylphenyl)-3-methyl-1,5-dihydrobenzo[g]pteridine-2,4-dione
  参考文献：
  名称：

  SHINKAI, SEIJI;NAKAO, HIDEKI;KUWAHARA, ITSUKO;MIYAMOTO, MEGUMI;YAMAGUCHI,+, J. CHEM. SOC. PERKIN TRANS.,(1988) N 2, 313-319

  摘要：

  DOI：
• 作为产物：
  描述：

  2-乙基苯胺 在 乙酸酐 、 溶剂黄146 、 N,N-二乙基苯胺 作用下， 反应 1.0h， 生成 3-methyl-10-(o-ethylphenyl)isoalloxazine
  参考文献：
  名称：

  Flavins as potential antimalarials. 2. 3-Methyl-10-(substituted-phenyl)flavins

  摘要：

  A series of 3-methyl-10-(substituted-phenyl)flavins was prepared and tested for antimalarial activity against the lethal parasite Plasmodium vinckei in mice. Several of these analogues were found to be effective antimalarial agents. A quantitative structure-activity relationship study was undertaken with 44 analogues and no satisfactory relationship could be established.

  DOI：

  10.1021/jm00110a009

文献信息

• Shinkai, Seiji; Nakao, Hideki; Kuwahara, Itsuko, Journal of the Chemical Society. Perkin transactions I, 1988, p. 313 - 320
  作者：Shinkai, Seiji、Nakao, Hideki、Kuwahara, Itsuko、Miyamoto, Megumi、Yamaguchi, Toshiro、Manabe, Osamu

  DOI：——

  日期：——
• Shinkai, Seiji; Ueda, Kaori; Manabe, Osamu, Chemical and pharmaceutical bulletin, 1986, vol. 34, # 5, p. 2272 - 2274
  作者：Shinkai, Seiji、Ueda, Kaori、Manabe, Osamu、Tezuka, Yasuhiro、Harayama, Takashi、Yoneda, Fumio

  DOI：——

  日期：——
• COWDEN, WILLIAM B.;HALLADAY, PETER K.;CUNNINGHAM, ROSS B.;HUNT, NICHOLAS +, J. MED. CHEM., 34,(1991) N, C. 1818-1822
  作者：COWDEN, WILLIAM B.、HALLADAY, PETER K.、CUNNINGHAM, ROSS B.、HUNT, NICHOLAS +

  DOI：——

  日期：——
• SHINKAI, SEIJI;NAKAO, HIDEKI;KUWAHARA, ITSUKO;MIYAMOTO, MEGUMI;YAMAGUCHI,+, J. CHEM. SOC. PERKIN TRANS.,(1988) N 2, 313-319
  作者：SHINKAI, SEIJI、NAKAO, HIDEKI、KUWAHARA, ITSUKO、MIYAMOTO, MEGUMI、YAMAGUCHI,+

  DOI：——

  日期：——
• Flavins as potential antimalarials. 2. 3-Methyl-10-(substituted-phenyl)flavins
  作者：William B. Cowden、Peter K. Halladay、Ross B. Cunningham、Nicholas H. Hunt、Ian A. Clark

  DOI：10.1021/jm00110a009

  日期：1991.6

  A series of 3-methyl-10-(substituted-phenyl)flavins was prepared and tested for antimalarial activity against the lethal parasite Plasmodium vinckei in mice. Several of these analogues were found to be effective antimalarial agents. A quantitative structure-activity relationship study was undertaken with 44 analogues and no satisfactory relationship could be established.