1-乙炔基-2-甲基-4-硝基-苯 | 163454-82-8

• 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-乙炔基-2-甲基-4-硝基-苯
• 英文名称: 1-ethynyl-2-methyl-4-nitrobenzene
• CAS: 163454-82-8
• 化学式: C₉H₇NO₂
• mdl: MFCD11041429
• 分子量: 161.16
• InChiKey: WUVBDTWJYYKPMN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2904209090

反应信息

• 作为反应物：
  描述：

  1-乙炔基-2-甲基-4-硝基-苯 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三苯基膦 、 三甲基乙酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 生成 20-(3-((6,6-dimethyl-3-((3-methyl-4-(4-(oxazol-2-yl)phenethyl)phenyl)carbamoyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl)phenoxy)-3,6,9,12,15,18-hexaoxaicosanoic acid
  参考文献：
  名称：

  Development of potent non-acylhydrazone inhibitors of intestinal sodium-dependent phosphate transport protein 2b (NaPi2b)

  摘要：

  DOI：

  10.1016/j.bmc.2022.116944
• 作为产物：
  描述：

  1-(2,2-Dibromo-vinyl)-2-methyl-4-nitro-benzene 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 1-乙炔基-2-甲基-4-硝基-苯
  参考文献：
  名称：

  Wright, J.; Milburn, G. H. W.; Shand, A. J., Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1995, vol. 258, p. 1 - 14

  摘要：

  DOI：

文献信息

• Discovery and optimization of a series of liver X receptor antagonists
  作者：XianYun Jiao、David J. Kopecky、Ben Fisher、Derek E. Piper、Marc Labelle、Sharon McKendry、Martin Harrison、Stuart Jones、Juan Jaen、Andrew K. Shiau、Patrick Escaron、Jean Danao、Anne Chai、Peter Coward、Frank Kayser

  DOI：10.1016/j.bmcl.2012.07.048

  日期：2012.9

  The present report describes our efforts to convert an existing LXR agonist into an LXR antagonist using a structure-based approach. A series of benzenesulfonamides was synthesized based on structural modification of a known LXR agonist and was determined to be potent dual liver X receptor (LXR alpha/beta) ligands. Herein we report the identification of compound 54 as the first reported LXR antagonist that is suitable for pharmacological in vivo evaluation in rodents. (C) 2012 Published by Elsevier Ltd.
• Synthesis and characterisation of mono-acetylide and unsymmetrical bis-acetylide complexes of ruthenium and osmium: X-ray structure determinations on [(dppe)2Ru(Cl)(CC–C6H4-p-NO2)], [(dppe)2Ru(Cl)(CC–C6H3-o-CH3-p-NO2)] and [(dppm)2Os(CC–C6H4-p-CH3)(CC–C6H4-p-NO2)]
  作者：Muhammad Younus、Nicholas J. Long、Paul R. Raithby、Jack Lewis、Nicola A. Page、Andrew J.P. White、David J. Williams、Michael C.B. Colbert、Andrew J. Hodge、Muhammad S. Khan、David G. Parker

  DOI：10.1016/s0022-328x(98)01123-1

  日期：1999.4

  The synthesis of a series of metal mono-acetylides trans-[(dppe)(2)Ru(Cl)(C=C-R)] (R = C6H4-p-C6H5, C6H4-p-CH3, C6H4-p-NO2, C6H3-o-CH3-p-NO2, dppe = Ph2PCH2CH2PPh2), and unsymmetrical metal bis-acetylides trans-[(dppm)(2)M(C=C-R)(C=C-R)]; (M = Ru, Os; R = C6H4-p-NO2, R' = C6H5, C6H4-p-CH3; R = C6H5, R' = C6H4-p-CH3) using a variety of sigma-acetylide coupling reactions is reported. Three compounds have been structurally characterised, including the unsymmetrical trans[(dppm)(2)Os(C=C-R)(C=C-R')] (R = C6H4-p-CH3, R' = C6H4-p-NO2] which shows the 'rigid-rod' nature of the acetylide-metalacetylide linkage. The electrochemistry of symmetrical and unsymmetrical Ru(II) complexes demonstrates the role of the acetylide and the auxiliary ligands in determining the ease of oxidation at the metal centre whilst W-vis spectral changes illustrate the influence of electron-withdrawing and -donating ligands. (C) 1999 Elsevier Science S.A. All rights reserved.
• Donor-acceptor-based vinylidene and σ-acetylide complexes of ruthenium and osmium
  作者：Andrew J. Hodge、Scott L. Ingham、Ashok K. Kakkar、Muhammad S. Khan、Jack Lewis、Nicholas J. Long、David G. Parker、Paul R. Raithby

  DOI：10.1016/0022-328x(94)00032-8

  日期：1995.2
• Ferromagnetic member consiting of organic material
  申请人：CANON KABUSHIKI KAISHA

  公开号：EP0420699B1

  公开（公告）日：1995-11-22
• US5461132A
  申请人：——

  公开号：US5461132A

  公开（公告）日：1995-10-24