4,5-二甲基-2-(2-硝基乙酰基)苯甲酸 | 54519-63-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4,5-二甲基-2-(2-硝基乙酰基)苯甲酸
• 英文名称: 4,5-dimethyl-ω-nitroacetophenone-2-carboxylic acid
• 英文别名: 4,5-Dimethyl-ω-nitroacetophenon-2-carbonsaeure；4,5-Dimethyl-2-(nitroacetyl)benzoic acid；4,5-dimethyl-2-(2-nitroacetyl)benzoic acid
• CAS: 54519-63-0
• 化学式: C₁₁H₁₁NO₅
• 分子量: 237.212
• InChiKey: XTFHYQRPQVKHFQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  100
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4,5-二甲基-2-(2-硝基乙酰基)苯甲酸 生成 E-5,6-Dimethyl-3-(nitromethylen)-phthalid
  参考文献：
  名称：

  ALEXANDER R. G.; BUCKLE D. R.; TEDDER J. M., J. CHEM. SOR. PERKIN TRANS., PART 1 , 1977, NO 10, 1191-1193

  摘要：

  DOI：
• 作为产物：
  描述：

  2-Propoxycarbonyl-4,5-dimethyl-ω-nitroacetophenon 在 sodium hydroxide 作用下， 生成 4,5-二甲基-2-(2-硝基乙酰基)苯甲酸
  参考文献：
  名称：

  Antiallergic activity of .omega.-nitroacetophenones

  摘要：

  Selected omega-nitroacetophenones, formed by the alcoholic cleavage of 2-nitroindandiones, have been shown to inhibit the homocytotropic antibody-antigen induced passive cutaneous analhylaxis reaction in the rat. The enzymatic cyclization of these derivatives to the parent nitroindandione has been demonstrated both in vivo and in vitro and this process is suggested as a possible prerequisite to biological activity.

  DOI：

  10.1021/jm00241a018

文献信息

• Substituted .omega.-nitroacetophenones
  申请人：Beecham Group Limited

  公开号：US03983156A1

  公开（公告）日：1976-09-28

  Substituted .omega.-nitroacetophenones and their preparation and intermediates therefor are described together with pharmaceutical compositions containing such nitroacetophenones for the prophylaxis and treatment of diseases associated with allergic or immunological reactions such as asthma, hayfever and rhinitis.

  描述了替代的ω-硝基苯乙酮及其制备方法和中间体，以及含有这种硝基苯乙酮的药物组合物，用于预防和治疗与过敏或免疫反应相关的疾病，如哮喘、花粉症和鼻炎。
• Antiallergic activity of .omega.-nitroacetophenones
  作者：Derek R. Buckle、Barrie C. C. Cantello、Neil J. Morgan、Harry Smith、Barbara A. Spicer

  DOI：10.1021/jm00241a018

  日期：1975.7

  Selected omega-nitroacetophenones, formed by the alcoholic cleavage of 2-nitroindandiones, have been shown to inhibit the homocytotropic antibody-antigen induced passive cutaneous analhylaxis reaction in the rat. The enzymatic cyclization of these derivatives to the parent nitroindandione has been demonstrated both in vivo and in vitro and this process is suggested as a possible prerequisite to biological activity.
• ALEXANDER R. G.; BUCKLE D. R.; TEDDER J. M., J. CHEM. SOR. PERKIN TRANS., PART 1 <JCPK-BH>, 1977, NO 10, 1191-1193
  作者：ALEXANDER R. G.、 BUCKLE D. R.、 TEDDER J. M.

  DOI：——

  日期：——