| 620987-93-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 620987-93-1
• 化学式: C₂₀H₃₅BO₂
• 分子量: 318.308
• InChiKey: IJRJOVAUIZGBBQ-UHFFFAOYSA-N

物化性质

• 沸点：
  364.8±31.0 °C(Predicted)
• 密度：
  0.89±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.83
• 重原子数：
  23.0
• 可旋转键数：
  5.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1-溴-4-硝基苯 、 在 四(三苯基膦)钯 barium dihydroxide 作用下， 以 乙二醇二甲醚 为溶剂， 生成 3,5-di-tert-butyl-4'-nitrobiphenyl
  参考文献：
  名称：

  From mutagenic to non-mutagenic nitroarenes: effect of bulky alkyl substituents on the mutagenic activity of nitroaromatics in Salmonella typhimurium

  摘要：

  Derivatives of 4-nitrobiphenyl, 4-nitrosobiphenyl, 2-phenyl-5-nitropyridine (2-aza-4-nitrobiphenyl) and 2-nitrofluorene, bearing various alkyl substituents far away from the nitro group (4'-position in nitrobiphenyls, 7-position in 2-nitrofluorenes) were synthesised and tested for mutagenic potency in strains TA98 and TA100 of Salmonella typhimurium. In the absence of S9 in both strains, mutagenicity of all compounds decreased with increasing steric demand of the attached alkyl groups as, e.g., for the 4-nitrobiphenyl series in the order 4'-H > 4'-Me > 4'-Et > 4'-nBu > 4'-iPr > di-tBu > 4'-Ad (Ad = adamantyl). Changes of the molecular shape from 'planar' to non-planar caused by the bulk of the introduced substituents (without influencing the twisting of the nitro substituent or the phenyl rings in the biphenyl compounds) may be responsible for this effect by interfering with an efficient intercalation into DNA.A comparison between experimental and theoretical values as calculated from recently developed equations (QSAR) confirmed our previous results (see the preceding paper) that mutagenicity of alkyl-substituted nitroaromatics cannot be predicted by hydrophobicity and LUMO-energies alone without including steric parameters. (C) 2000 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s1383-5718(00)00013-9
• 作为产物：
  描述：

  3,5-二叔丁基苯胺 在 正丁基锂 、 氧化亚氮 、 copper(ll) bromide 作用下， 以 四氢呋喃 、 正己烷 、 乙腈 为溶剂， 反应 2.17h， 生成
  参考文献：
  名称：

  考察 VANOL、VAPOL 和 VAPOL 衍生物作为不对称催化 Diels-Alder 反应的配体

  摘要：

  制备了拱形联芳基配体 VAPOL 的几种衍生物，并将其作为路易斯酸铝的手性配体在丙烯酸甲酯和...的催化不对称 Diels-Alder 反应中进行评估。

  DOI：

  10.1139/v06-124