Acetic acid 4,8-dioxo-4,8-dihydro-benzo[1,2-b;5,4-b']dithiophen-2-ylmethyl ester | 656241-21-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Acetic acid 4,8-dioxo-4,8-dihydro-benzo[1,2-b;5,4-b']dithiophen-2-ylmethyl ester
• 英文别名: (4,8-Dioxo-4,8-dihydrobenzo[1,2-b:5,4-b']bisthiophen-2-yl)methyl acetate；(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methyl acetate
• CAS: 656241-21-3
• 化学式: C₁₃H₈O₄S₂
• 分子量: 292.336
• InChiKey: XMLWMBFZLBAVFQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  117
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-(((S)-2-(溴甲基)-3-甲基丁氧基)甲基)苯 、 Acetic acid 4,8-dioxo-4,8-dihydro-benzo[1,2-b;5,4-b']dithiophen-2-ylmethyl ester 以53的产率得到N-[(1S,2S,4S)-2-羟基-1-[(2S)-2-[[4-甲氧基-3-(3-甲氧基丙氧基)苯基]甲基]-3-甲基丁基]-5-甲基-4-[(苯甲氧基)甲基]己基]-氨基甲酸叔丁酯
  参考文献：
  名称：

  J. Med. Chem. 2007, 50, 4832-4844

  摘要：

  DOI：
• 作为产物：
  描述：

  2-Methyl-benzo[1,2-b;5,4-b']dithiophene-4,8-dione 在 chromium(VI) oxide 、 sodium tetrahydroborate 、 硫酸 作用下， 以 甲醇 、 乙醇 、 1,2-二氯乙烷 为溶剂， 反应 11.0h， 生成 Acetic acid 4,8-dioxo-4,8-dihydro-benzo[1,2-b;5,4-b']dithiophen-2-ylmethyl ester
  参考文献：
  名称：

  Synthesis and Cytotoxicity of Methyl-4,8-dihydrobenzo[1,2-b:5,4-b′]dithiophene-4,8-dione Derivatives

  摘要：

  2- and 3-Methyl-4,8-dihydrobenzo[1,2-b:5,4-b']dithiophene-4,8-dione and related derivatives were synthesized and evaluated in vitro by NCI against eight cancer types. Compounds 12-15 showed significant activity against melanoma, NCl-H23 non-small cell lung cancer, and MDA-MB-435 and MDA-N breast cancer cell lines; 2-hydroxymethyl-4,8-dihydrobenzo[1,2-b:5,4-b']dithiophene4,8-dione (13) showed the highest activity against melanoma (mean log GI(50) = -7.74) and the highest overall potency (mean log GI50 = -6.99). (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00241-7

文献信息

• Synthesis and Cytotoxicity of Methyl-4,8-dihydrobenzo[1,2-b:5,4-b′]dithiophene-4,8-dione Derivatives
  作者：Yu-Hua Chao、Sheng-Chu Kuo、Kelvin Ku、I-Ping Chiu、Chun-Hsiung Wu、Anthony Mauger、Hui-Kang Wang、Kuo-Hsiung Lee

  DOI：10.1016/s0968-0896(98)00241-7

  日期：1999.6

  2- and 3-Methyl-4,8-dihydrobenzo[1,2-b:5,4-b']dithiophene-4,8-dione and related derivatives were synthesized and evaluated in vitro by NCI against eight cancer types. Compounds 12-15 showed significant activity against melanoma, NCl-H23 non-small cell lung cancer, and MDA-MB-435 and MDA-N breast cancer cell lines; 2-hydroxymethyl-4,8-dihydrobenzo[1,2-b:5,4-b']dithiophene4,8-dione (13) showed the highest activity against melanoma (mean log GI(50) = -7.74) and the highest overall potency (mean log GI50 = -6.99). (C) 1999 Published by Elsevier Science Ltd. All rights reserved.
• J. Med. Chem. 2007, 50, 4832-4844
  作者：

  DOI：——

  日期：——