3-(3-硝基苯氧基)-1-丙胺 | 116753-51-6

• 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: 3-(3-硝基苯氧基)-1-丙胺
• 中文别名: 3-(3-硝基苯氧基)丙胺
• 英文名称: 3-(3-nitrophenoxy)-1-aminopropane
• 英文别名: 3-(3-Nitrophenoxy)propan-1-amine
• CAS: 116753-51-6
• 化学式: C₉H₁₂N₂O₃
• 分子量: 196.206
• InChiKey: QMRSDYBQUDEVCQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  81.1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2922299090

反应信息

• 作为反应物：
  描述：

  3-(3-硝基苯氧基)-1-丙胺 在 platinum(IV) oxide sodium tetrahydroborate 、 氢气 作用下， 以 甲醇 为溶剂， 反应 2.5h， 生成 5-[3-(3-Amino-phenoxy)-propylamino]-2-isopropyl-2-(3,4,5-trimethoxy-phenyl)-pentanenitrile
  参考文献：
  名称：

  Novel phenoxyalkylamine derivatives. II. Synthesis and Ca2+-antagonistic activities of .ALPHA.-alkyl-.ALPHA.-((phenoxypropylamino)propyl)-benzeneacetonitrile derivatives.

  摘要：

  含有不同取代基的α-烷基-α-[(苯氧丙胺)丙基]苯乙腈衍生物被合成，并评估了它们的Ca2+拮抗活性。在这些化合物中，具有在A环上带有3, 4, 5-(OMe)3基团、在四级碳原子上带有iso-Pr基团，以及在B环上带有m-OMe、3, 5-(OMe)2、3, 5-Me2或3, 4, 5-(OMe)3基团的N-Me衍生物被发现具有高于pA2=9的Ca2+拮抗活性。讨论了在A环、四级碳原子和B环上的取代效应。

  DOI：

  10.1248/cpb.36.373
• 作为产物：
  描述：

  3-<3-Nitro-phenoxy>-propionitril 在 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 为溶剂， 生成 3-(3-硝基苯氧基)-1-丙胺
  参考文献：
  名称：

  设计和合成高效和选择性的人类过氧化物酶体增殖物激活受体α激动剂。

  摘要：

  苯并恶唑，苯氧基烷基侧链和苯氧基丁酸的组合被确定为高度有效和选择性的人类过氧化物酶体增殖物激活受体α（PPARalpha）激动剂。描述了代表性化合物的合成，结构-活性关系（SAR）研究和体内活性。

  DOI：

  10.1016/j.bmcl.2007.05.066

文献信息

• α-Cyclodextrin complexation as a probe of heterolytic general base-catalyzed photo-smiles rearrangements
  作者：Gene G. Wubbels、W.Donald Cotter

  DOI：10.1016/s0040-4039(01)88998-x

  日期：1989.1

  α-Cyclodextrin complexation of 3-O2NC6H4O(CH2)nNH2 inhibits by 40 and 15%, respectively, the efficiency of base-catalyzed and uncatalyzed photo-Smiles rearrangement for n = 2; α-CD complexation inhibits the photorearrangement efficiency of n = 3 by 40% in the base-catalyzed regime but enhances the efficiency by 67% in the uncatalyzed regime.

  3-O 2 NC 6 H 4 O（CH 2）n NH 2的α-环糊精络合物分别抑制n = 2时碱催化和未催化的光-Smiles重排的效率，分别为40％和15％。α-CD络合在碱催化条件下将n =​​ 3的光重排效率抑制40％，而在未催化条件下将效率提高67％。
• PYRIDAZINONES AND FURAN-CONTAINING COMPOUNDS
  申请人：Djaballah Hakim

  公开号：US20100210649A1

  公开（公告）日：2010-08-19

  The present invention is directed to pyridazinone compounds of formula (I) and furan compounds of formula (II), pharmaceutical compositions of compounds of formula (I) and (II), kits containing these compounds, methods of syntheses, and a method of treatment of a proliferative disease in a subject by administration of a therapeutically effective amount of a compound of formulae (I) or (II). Both classes of compounds were identified through screening of a collection of small molecule libraries.

  本发明涉及式(I)的吡啶二酮化合物和式(II)的呋喃化合物，以及式(I)和(II)化合物的制药组合物、包含这些化合物的试剂盒、合成方法，以及通过给予式(I)或(II)化合物的治疗有效量来治疗受体内增生性疾病的方法。这两类化合物是通过筛选小分子库的集合而确定的。
• Pyridazinones and furan-containing compounds
  申请人：Sloan-Kettering Institute For Cancer Research

  公开号：EP2518063A1

  公开（公告）日：2012-10-31

  The present invention is directed to pyridazinone compounds of formula (I) and furan compounds of formula (II), pharmaceutical compositions of compounds of formula (I) and (II), kits containing these compounds, methods of syntheses, and a method of treatment of a proliferative disease in a subject by administration of a therapeutically effective amount of a compound of formulae (I) or (II). Both classes of compounds were identified through screening of a collection of small molecule libraries.

  本发明涉及式(I)哒嗪酮化合物和式(II)呋喃化合物、式(I)和(II)化合物的药物组合物、含有这些化合物的试剂盒、合成方法以及通过施用治疗有效量的式(I)或(II)化合物治疗受试者增殖性疾病的方法。这两类化合物都是通过筛选一系列小分子化合物库确定的。
• New Generation Dopaminergic Agents. 1. Discovery of a Novel Scaffold Which Embraces the D₂ Agonist Pharmacophore. Structure−Activity Relationships of a Series of 2-(Aminomethyl)chromans
  作者：Richard E. Mewshaw、Joseph Kavanagh、Gary Stack、Karen L. Marquis、Xiaojie Shi、Michael Z. Kagan、Michael B. Webb、Alan H. Katz、Anna Park、Young H. Kang、Magid Abou-Gharbia、Rosemary Scerni、Theodore Wasik、Luz Cortes-Burgos、Taylor Spangler、Julie A. Brennan、Michael Piesla、Hossein Mazandarani、Mark I. Cockett、Rafal Ochalski、Joseph Coupet、Terrance H. Andree

  DOI：10.1021/jm9703653

  日期：1997.12.1

  A series of 2-(aminomethyl)chromans (2-AMCs) was synthesized and evaluated for their affinity and selectivity for both the high-and low-affinity agonist states (D-2(High) and D-2(Low), respectively) of the dopamine (DA) D-2 receptor. The 7-hydroxy-2-(aminomethyl)chroman moiety was observed to be the primary D-2 agonist pharmacophore. The 2-methylchroman moiety was discovered to be an entirely novel scaffold which could be used to access the D-2 agonist pharmacophore. Attaching various simple alkyl and arylalkyl side chains to the 7-hydroxy 2-AMC nucleus had significant effects on selectivity for the D-2(High) receptor vs the 5HT(1A) and alpha(1) receptors. A novel DA partial agonist, (R)-(-)-2-(benzylamino)methyl)chroman-7-ol [R-(-)-35c], was identified as having the highest affinity and best selectivity for the D-2(High) receptor vs the alpha(1) and 5HT(1A) receptors. Several regions of the 2-AMC nucleus were modified and recognized as potential sites to modulate the level of intrinsic activity. The global minimum conformer of the 7-hydroxy-2-AMC moiety was identified as fulfilling the McDermed model D-2 agonist pharmacophoric criteria and was proposed as the D-2 receptor-bound conformation. Structure-activity relationships gained from these studies have aided in the synthesis of D-2 partial agonists of varying intrinsic activity levels. These agents should be of therapeutic value in treating disorders resulting from hypo-and hyperdopaminergic activity, without the side effects associated with complete D-2 agonism or antagonism.
• Broensted Catalysis Law Plots for Heterolytic, General Base-Catalyzed Smiles Photorearrangement
  作者：Gene G. Wubbels、W. Donald Cotter、Houston Sanders、Constance Pope

  DOI：10.1021/jo00115a005

  日期：1995.5