1-(3,4-二甲氧基苯基)-1-丙胺 | 101589-21-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-(3,4-二甲氧基苯基)-1-丙胺
• 中文别名: 1-(3,4-二甲氧苯基)丙胺
• 英文名称: 1-Amino-1-(3,4-dimethoxy-phenyl)-propan
• 英文别名: 1-(3,4-dimethoxy-phenyl)-propylamine；1-(3,4-Dimethoxyphenyl)propan-1-amine
• CAS: 101589-21-3
• 化学式: C₁₁H₁₇NO₂
• mdl: MFCD09042084
• 分子量: 195.261
• InChiKey: GOYNRRVQKKZYOW-UHFFFAOYSA-N

物化性质

• 沸点：
  120 °C(Press: 0.2 Torr)
• 密度：
  1.021±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  44.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2922299090

反应信息

• 作为反应物：
  描述：

  1-(3,4-二甲氧基苯基)-1-丙胺 在 lithium aluminium tetrahydride 、 乙醚 作用下， 生成 N-[1-(3,4-dimethoxy-phenyl)-propyl]-propanediyldiamine
  参考文献：
  名称：

  Sharma; Kachru, Journal of the Indian Chemical Society, 1959, vol. 36, p. 250,251

  摘要：

  DOI：
• 作为产物：
  描述：

  N-[1-(3,4-dimethoxyphenyl)propylidene]hydroxylamine 在 RaNi 噻吩 、 氨 、 氢气 作用下， 以 甲醇 为溶剂， 生成 1-(3,4-二甲氧基苯基)-1-丙胺
  参考文献：
  名称：

  2-Mercaptoimidazoles, a new class of potent CCR2 antagonists

  摘要：

  We describe the synthesis and SAR of a new class of CCR2 antagonists based on a 2-mercaptoimidazole scaffold. The initial lead 1a was optimized to the 3,4-disubstituted analogues 1p-(S) and 1q-(S), which have IC50 values in the MCP-1 induced Ca-flux below 0.01 muM. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.11.064

文献信息

• An Old Story in the Parallel Synthesis World: An Approach to Hydantoin Libraries
  作者：Andrey V. Bogolubsky、Yurii S. Moroz、Olena Savych、Sergey Pipko、Angelika Konovets、Maxim O. Platonov、Oleksandr V. Vasylchenko、Vasyl V. Hurmach、Oleksandr O. Grygorenko

  DOI：10.1021/acscombsci.7b00163

  日期：2018.1.8

  An approach to the parallel synthesis of hydantoin libraries by reaction of in situ generated 2,2,2-trifluoroethylcarbamates and α-amino esters was developed. To demonstrate utility of the method, a library of 1158 hydantoins designed according to the lead-likeness criteria (MW 200–350, cLogP 1–3) was prepared. The success rate of the method was analyzed as a function of physicochemical parameters

  开发了一种通过原位生成的2,2,2-三氟乙基氨基甲酸酯与α-氨基酯反应平行合成乙内酰脲文库的方法。为了证明该方法的实用性，准备了根据铅样标准（MW 200–350，cLogP 1-3）设计的1158个乙内酰脲文库。分析了该方法的成功率与产品理化参数的关系，发现该方法可以被认为是用于铅导向合成的工具。通过合理设计，使用开发的方法进行平行合成，计算机模拟和体外筛选相结合的方法，发现了一种含乙内酰脲的超微摩尔主要分子，可作为Aurora激酶A抑制剂。
• 254. Studies on the structure of emetine. Part III. Stability of some α-arylalkyl-trimethylammonium iodides
  作者：Geoffrey Norcross、H. T. Openshaw

  DOI：10.1039/jr9490001174

  日期：——
• Nonpeptide Urotensin-II Receptor Antagonists: A New Ligand Class Based on Piperazino-Phthalimide and Piperazino-Isoindolinone Subunits
  作者：Edward C. Lawson、Diane K. Luci、Shyamali Ghosh、William A. Kinney、Charles H. Reynolds、Jenson Qi、Charles E. Smith、Yuanping Wang、Lisa K. Minor、Barbara J. Haertlein、Tom J. Parry、Bruce P. Damiano、Bruce E. Maryanoff

  DOI：10.1021/jm900683d

  日期：2009.12.10

  We have discovered two related chemical series of nonpeptide urotensin-II (U-II) receptor antagonists based oil piperazino-phthalimide (5 and 6) and piperazino-isoindolinone (7) scaffolds. These structure types are distinctive from those of U-II receptor antagonist series reported in the literature. Antagonist 7a exhibited single-digit nanomolar potency in rat and human cell-based functional assays, as well as strong binding to the human U-II receptor. In advanced pharmacological testing, 7a blocked the effects of U-II in vitro in a rat aortic ring assay and in vivo in it rat ear-flush model. A discussion of U-II receptor antagonist pharmacophores is presented, and it specifically defined model is suggested from tricycle 13, which has it high degree of conformational constraint.
• US7439258B2
  申请人：——

  公开号：US7439258B2

  公开（公告）日：2008-10-21
• 2-Mercaptoimidazoles, a new class of potent CCR2 antagonists
  作者：Guy Van Lommen、Julien Doyon、Erwin Coesemans、Staf Boeckx、Marina Cools、Mieke Buntinx、Bart Hermans、Jean VanWauwe

  DOI：10.1016/j.bmcl.2004.11.064

  日期：2005.2

  We describe the synthesis and SAR of a new class of CCR2 antagonists based on a 2-mercaptoimidazole scaffold. The initial lead 1a was optimized to the 3,4-disubstituted analogues 1p-(S) and 1q-(S), which have IC50 values in the MCP-1 induced Ca-flux below 0.01 muM. (C) 2004 Elsevier Ltd. All rights reserved.