4-isobutylamino-benzoic acid ethyl ester | 512175-79-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-isobutylamino-benzoic acid ethyl ester
• 英文别名: 4-Isobutylamino-benzoesaeure-aethylester；Benzoic acid, 4-[(2-methylpropyl)amino]-, ethyl ester；ethyl 4-(2-methylpropylamino)benzoate
• CAS: 512175-79-0
• 化学式: C₁₃H₁₉NO₂
• mdl: MFCD11178860
• 分子量: 221.299
• InChiKey: NAMIQWYTTBVWTO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-isobutylamino-benzoic acid ethyl ester 、 3-硝基苯磺酰氯 以 异丙醇 为溶剂， 生成 4-[Isobutyl-(3-nitro-benzenesulfonyl)-amino]-benzoic acid ethyl ester
  参考文献：
  名称：

  摘要：

  Secondary aliphatic-aromatic amines were synthesized by hydrogenative amination of aliphatic aldehydes with aromatic amines. The kinetics of arylsulfonation of the resulting alkylarylamines with benzenesulfonyl chloride and its monosubstituted derivatives in 2-propanol at 298 K were studied. The activation parameters of the reaction of ring-substituted N-isobutylanilines with 3-nitrobenzenesulfonyl chloride were determined.

  DOI：

  10.1023/a:1020831913777
• 作为产物：
  描述：

  4-[2-Methyl-prop-(E)-ylideneamino]-benzoic acid ethyl ester 在 palladium on activated charcoal 氢气 作用下， 以 异丙醇 为溶剂， 44.85 ℃ 、100.0 kPa 条件下， 生成 4-isobutylamino-benzoic acid ethyl ester
  参考文献：
  名称：

  摘要：

  Secondary aliphatic-aromatic amines were synthesized by hydrogenative amination of aliphatic aldehydes with aromatic amines. The kinetics of arylsulfonation of the resulting alkylarylamines with benzenesulfonyl chloride and its monosubstituted derivatives in 2-propanol at 298 K were studied. The activation parameters of the reaction of ring-substituted N-isobutylanilines with 3-nitrobenzenesulfonyl chloride were determined.

  DOI：

  10.1023/a:1020831913777

文献信息

• Para-amino benzoic acids as integrin antagonists
  申请人：Lehmann Thomas

  公开号：US20050054582A1

  公开（公告）日：2005-03-10

  The present invention relates to compounds of the general formula (I), their preparation and use as pharmaceutical compositions asintegrin antagonists, especially as α 4 β and/or α 4 β 7 ?and/or α 9 β 1 intergrin antagonists and in particular for the production of pharmaceutical compositions suitable for the inhibition or the prevention of cell adhesion and cell-adhesion mediated disorders. Examples are the treatment and the prophylaxis of atherosclerosis, asthma, chronic obstructive pulmonary disease (COPD), allergies, diabetes, inflammatory bowel disease, multiple sclerosis, myocardial ischemia, rheumatoid arthritis, transplant rejection and other inflammatory, autoimmune and immune disorders.

  本发明涉及通式（I）的化合物，其制备和用作制药组合物，作为整合素拮抗剂，特别是作为α4β和/或α4β7和/或α9β1整合素拮抗剂，特别用于制备适用于抑制或预防细胞黏附和细胞黏附介导疾病的制药组合物。例如，治疗和预防动脉粥样硬化、哮喘、慢性阻塞性肺疾病（COPD）、过敏、糖尿病、炎症性肠病、多发性硬化症、心肌缺血、类风湿性关节炎、移植排斥和其他炎症、自身免疫和免疫性疾病。
• Inhibitors of histone deacetylase
  申请人：MethylGene Inc.

  公开号：EP2489657A2

  公开（公告）日：2012-08-22

  This invention relates to compounds for the inhibition of histone deacetylase. More particularly, the invention provides for compounds of formula (I) wherein (B), Q, J, L and Z are as defined in the specification.

  本发明涉及抑制组蛋白去乙酰化酶的化合物。更具体地说，本发明提供了式 (I) 的化合物，其中 (B)、Q、J、L 和 Z 如说明书中所定义。
• DE716668
  申请人：——

  公开号：——

  公开（公告）日：——
• ——
  作者：T. P. Kustova、I. O. Sterlikova、M. V. Klyuev

  DOI：10.1023/a:1022158612929

  日期：——

  The kinetics of the reactions of benzene-substituted N-isobutylanilines 1a-h with 3-nitrobenzenesulfonyl chloride in propan-2-ol was studied at 298 K. To analyze the reactivities of compounds 1a-h in the arylsulfonylation reactions and substantiate the possible mechanism of these reactions, the geometric, electronic, and energy characteristics of the reagents and a series of model compounds were calculated by the semiempirical quantum-chemical AM1 and PM3 methods. The rate of arylsulfonylation of N-isobutylaniline and its derivatives increases directly proportional to the contributions of the s and p(z) orbitals of the N atoms to HOMO of amine and of the S atoms to LUMO of sulfonyl chloride. The coefficients of these AOs can be considered as the reactivity indices of the reagents used for arylsulfonylation of substituted N-isobutylanilines with aromatic sulfonyl chlorides. It was proposed that the reaction under study is orbital-controlled.
• PARA-AMINO BENZOIC ACIDS AS INTEGRIN ANTAGONISTS
  申请人：Bayer HealthCare AG

  公开号：EP1448180A1

  公开（公告）日：2004-08-25