甲基3-氨基-4-异丙基苯甲酸酯 | 24830-44-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 中文名称: 甲基3-氨基-4-异丙基苯甲酸酯
• 英文名称: methyl 3-amino-4-isopropylbenzoate
• 英文别名: 3-amino-4-isopropyl-benzoic acid methyl ester；3-Amino-4-isopropyl-benzoesaeure-methylester；Methyl 3-amino-4-(propan-2-yl)benzoate；methyl 3-amino-4-propan-2-ylbenzoate
• CAS: 24830-44-2
• 化学式: C₁₁H₁₅NO₂
• mdl: MFCD20694327
• 分子量: 193.246
• InChiKey: CBUMMHYVLRMUDS-UHFFFAOYSA-N

物化性质

• 熔点：
  50-51 °C
• 沸点：
  322.3±22.0 °C(Predicted)
• 密度：
  1.075±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  甲基3-氨基-4-异丙基苯甲酸酯 在 喹啉 、 硫酸 、 sodium ethanolate 、 铜 、 sodium nitrite 作用下， 生成 1-丙-2-基-2-(2-丙-2-基苯基)苯
  参考文献：
  名称：

  Everitt et al., Journal of the Chemical Society, 1956, p. 2286,2289

  摘要：

  DOI：
• 作为产物：
  描述：

  4-isopropyl-3-nitro-benzoic acid methyl ester 在 platinum(IV) oxide 氢气 作用下， 以 甲醇 为溶剂， 25.0 ℃ 、98.06 kPa 条件下， 反应 20.0h， 生成 甲基3-氨基-4-异丙基苯甲酸酯
  参考文献：
  名称：

  Zrihen; Labia; Wakselman, European Journal of Medicinal Chemistry, 1983, vol. 18, # 4, p. 307 - 314

  摘要：

  DOI：

文献信息

• [EN] MOLECULES HAVING CERTAIN PESTICIDAL UTILITIES, AND INTERMEDIATES, COMPOSITIONS, AND PROCESSES RELATED THERETO<br/>[FR] MOLÉCULES PRÉSENTANT CERTAINES UTILITÉS PESTICIDES, ET INTERMÉDIAIRES, COMPOSITIONS ET PROCÉDÉS ASSOCIÉS
  申请人：DOW AGROSCIENCES LLC

  公开号：WO2021011722A1

  公开（公告）日：2021-01-21

  This disclosure relates to compounds having pesticidal utility against pests in phyla Nematoda, Arthropoda, and/or Mollusca, processes to produce such compounds and intermediates used in such processes, compositions containing such compounds, and processes of using such compounds against such pests. These compounds/molecules may be used, for example, as nematicides, acaricides, insecticides, miticides, and/or molluscicides. This document discloses compounds having the following formula (Formula One and/or Formula One-A).

  这份披露涉及具有杀虫作用的化合物，可用于鞭虫门、节肢动物门和/或软体动物门的害虫，用于生产这种化合物的过程和用于这种过程的中间体，含有这种化合物的组合物，以及使用这种化合物对抗这些害虫的过程。这些化合物/分子可以用作线虫杀剂、螨虫杀剂、杀虫剂、螨虫剂和/或软体动物杀虫剂。本文件披露了具有以下化学式的化合物（化学式一和/或化学式一-A）。
• Design, Synthesis, and Biological Evaluation of 3-(1<i>H</i>-1,2,3-Triazol-1-yl)benzamide Derivatives as Potent Pan Bcr-Abl Inhibitors Including the Threonine³¹⁵→Isoleucine³¹⁵ Mutant
  作者：Yupeng Li、Mengjie Shen、Zhang Zhang、Jinfeng Luo、Xiaofen Pan、Xiaoyun Lu、Huoyou Long、Donghai Wen、Fengxiang Zhang、Fang Leng、Yingjun Li、Zhengchao Tu、Xiaomei Ren、Ke Ding

  DOI：10.1021/jm301188x

  日期：2012.11.26

  A series of 3-(1H-1,2,3-triazol-1-yl)benzamide derivatives were designed and synthesized as new Bcr-Abl inhibitors by using combinational strategies of bioisosteric replacement, scaffold hopping, and conformational constraint. The compounds displayed significant inhibition against a broad spectrum of Bcr-Abl mutants including the gatekeeper T315I and p-loop mutations, which are associated with disease

  利用生物等位取代，支架跳跃和构象约束的组合策略，设计并合成了一系列3-（1 H -1,2,3-三唑-1-基）苯甲酰胺衍生物，作为新的Bcr-Abl抑制剂。这些化合物显示出对广谱的Bcr-Abl突变体（包括网守T315I和p环突变）的显着抑制作用，这些突变与CML中的疾病进展有关。最有效的化合物6q和6qo用IC 50强烈抑制Bcr-Abl WT和Bcr-Abl T315I的激酶活性值分别为0.60、0.36和1.12、0.98 nM。它们还有效抑制K562，KU812人CML细胞以及一组异位表达Bcr-Abl WT或一组其他Bcr-Abl突变体的鼠Ba / F3细胞的增殖，这些突变已被证明有助于临床获得性电阻，包括Bcr-Abl T315I，IC 50值在低纳摩尔范围内。这些化合物可以作为先导化合物，用于进一步开发能够克服临床获得的对伊马替尼的耐药性的新型Bcr-Abl抑制剂。
• HETEROARYLAMIDE LOWER CARBOXYLIC ACID DERIVATIVE
  申请人：Daiichi Sankyo Company, Limited

  公开号：EP2017263A1

  公开（公告）日：2009-01-21

  To provide a novel compound which has S1P receptor agonistic activity, exhibits excellent immunosuppressing effect, gives less adverse side effects, and can be orally administered. The invention provides a compound represented by general formula (I) (wherein A is a single bond, -O-, or - CH2-; R1 represents a hydrogen atom or a C1-C6 alkyl group, and V represents any one group selected from among the following groups (1) to (3) : (1) -G1-, (2) -G2-N(R2) -G3-, and (3) a group represented by formula 2, wherein each of Z1 and Z2 represents a hydrogen atom or a C1-C6 alkyl group, Z3 represents a hydrogen or the like, Q represents -CH2-O- or the like, and Y represents a group represented by foumula 3, a salt thereof, or a solvate thereof.

  提供一种新型化合物，该化合物具有 S1P 受体激动活性，表现出优异的免疫抑制效果，不良副作用小，可口服给药。 本发明提供一种由通式（I）代表的化合物（其中 A 是单键、-O- 或 -CH2-；R1 代表氢原子或 C1-C6 烷基，V 代表选自以下基团（1）至（3）中的任意一个基团：(1)-G1-，(2)-G2-N(R2)-G3-，和(3)式 2 所代表的基团，其中 Z1 和 Z2 各自代表氢原子或 C1-C6 烷基，Z3 代表氢或类似物，Q 代表-CH2-O-或类似物，和 Y 代表由式 3 所代表的基团、其盐或其溶液。
• Abenius, Journal fur praktische Chemie (Leipzig 1954), 1889, vol. <2> 40, p. 431
  作者：Abenius

  DOI：——

  日期：——
• Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2-<i>a</i>]pyrazin-3-ylethynyl)-4-isopropyl-<i>N</i>-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2
  作者：Zhen Wang、Yali Zhang、Daniel M. Pinkas、Alice E. Fox、Jinfeng Luo、Huocong Huang、Shengyang Cui、Qiuping Xiang、Tingting Xu、Qiuju Xun、Dongsheng Zhu、Zhengchao Tu、Xiaomei Ren、Rolf A. Brekken、Alex N. Bullock、Guang Liang、Ke Ding、Xiaoyun Lu

  DOI：10.1021/acs.jmedchem.8b01045

  日期：2018.9.13

  Discoidin-domain receptors 1 and 2 (DDR1 and DDR2) are new potential targets for anti-inflammatory-drug discovery. A series of heterocycloalkynylbenzimides were designed and optimized to coinhibit DDR1 and DDR2. One of the most promising compounds, Sn, tightly bound to DDR1 and DDR2 proteins with K-d values of 7.9 and 8.0 nM; potently inhibited the kinases with IC50 values of 9.4 and 20.4 nM, respectively; and was significantly less potent for a panel of 403 wild-type kinases at 1.0 mu M. DDR1- and DDR2-kinase inhibition by 5n was validated by Western-blotting analysis in primary human lung fibroblasts. The compound also dose-dependently inhibited lipopolysaccharide (LPS)-induced interleukin 6 (IL-6) release in vitro and exhibited promising in vivo anti-inflammatory effects in an LPS-induced-acute-lung-injury (ALI) mouse model. Compound 5n may serve as a lead compound for new anti-inflammatory drug discovery.