2-Phenylbicyclo<1.1.1>pentane | 148749-91-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-Phenylbicyclo<1.1.1>pentane
• 英文别名: 2-phenylbicyclo[1.1.1]pentane
• CAS: 148749-91-1
• 化学式: C₁₁H₁₂
• 分子量: 144.216
• InChiKey: CENYUOBGLJHZRB-UHFFFAOYSA-N

物化性质

• 沸点：
  220.1±7.0 °C(Predicted)
• 密度：
  1.076±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  2-Phenylbicyclo<1.1.1>pentane 在 ruthenium(IV) oxide 、 sodium periodate 、 水 作用下， 以 四氯化碳 、 乙醚 、 乙腈 为溶剂， 反应 48.5h， 生成 2-Benzoylbicyclo<1.1.1>pentane
  参考文献：
  名称：

  2-Substituted bicyclo[1.1.1]pentanes

  摘要：

  A simple procedure has been developed for the conversion of 2-phenylbicyclo[1.1.1]pentan-2-ol to 2-phenyl-bicyclo[1.1.1]pentane. Oxidation gives bicyclo[1.1.1]pentane-2-carboxylic acid which may be converted to the amine, the nitro derivative, and the phenyl ketone. The pK(a) values for the carboxylic acid and related acids were determined, and the pK(s)'s of the amine hydrochloride and related compounds also were studied. The pK(a)'s of the amines were approximately linearly related to the percent s character determined from the (H-C)-H-1 NMR coupling constants. The pK(a) of the nitro derivative was determined, and the kinetic acidity of the phenyl ketone also was measured. The relationship of the differences in energy to the changes in strain energy is discussed. In an effort to prepare a compound with substituents at both the 1- and 2-positions, the reaction of 1,3-dinitrobicyclo[1.1.1]pentane with oxalyl chloride was examined. The reaction had a surprising course, leading to 2,2-dichloro-1,3-dinitrobicyclo[1.1.1]pentane.

  DOI：

  10.1021/jo00058a015
• 作为产物：
  描述：

  环丁基苯(基甲)酮 在 吡啶 、 氨 、 sodium 作用下， 以 乙醚 、 苯 为溶剂， 反应 19.5h， 生成 2-Phenylbicyclo<1.1.1>pentane
  参考文献：
  名称：

  [EN] SUBSTITUTED DIAMINOCARBOXAMIDE AND DIAMINOCARBONITRILE PYRIMIDINES, COMPOSITIONS THEREOF, AND METHODS OF TREATMENT THEREWITH
  [FR] DIAMINOCARBOXAMIDEPYRIMIDINES ET DIAMINOCARBONITRILEPYRIMIDINES SUBSTITUÉES, COMPOSITIONS DE CELLES-CI ET PROCÉDÉS DE TRAITEMENT À L'AIDE DE CELLES-CI

  摘要：

  本文提供具有以下结构的二氨基嘧啶化合物：其中R1、R2、R3和R4如本文所定义，包含有效量二氨基嘧啶化合物的组合物，以及用于治疗或预防肝纤维化疾病或通过抑制JNK途径可治疗或预防的疾病的方法。

  公开号：

  WO2012145569A1

文献信息

• SUBSTITUTED DIAMINOCARBOXAMIDE AND DIAMINOCARBONITRILE PYRIMIDINES, COMPOSITIONS THEREOF, AND METHODS OF TREATMENT THEREWITH
  申请人：Bennett Brydon L.

  公开号：US20130029987A1

  公开（公告）日：2013-01-31

  Provided herein are Diaminopyrimidine Compounds having the following structures: wherein R 1 , R 2 , R 3 , and R 4 are as defined herein, compositions comprising an effective amount of a Diaminopyrimidine Compound, and methods for treating or preventing liver fibrotic disorders or a condition treatable or preventable by inhibition of a JNK pathway.

  本文提供以下结构的二氨基嘧啶化合物：其中R1、R2、R3和R4的定义如下，在有效量的二氨基嘧啶化合物组成物中，以及用于治疗或预防肝纤维化疾病或可通过抑制JNK途径治疗或预防的疾病的方法。
• Substituted diaminocarboxamide and diaminocarbonitrile pyrimidines, compositions thereof, and methods of treatment therewith
  申请人：Bennett Brydon L.

  公开号：US09139534B2

  公开（公告）日：2015-09-22

  Provided herein are Diaminopyrimidine Compounds having the following structures: wherein R1, R2, R3, and R4 are as defined herein, compositions comprising an effective amount of a Diaminopyrimidine Compound, and methods for treating or preventing liver fibrotic disorders or a condition treatable or preventable by inhibition of a JNK pathway.

  本文提供了具有以下结构的双氨基嘧啶化合物： 其中R1、R2、R3和R4如本文所定义，包含有效量的双氨基嘧啶化合物的组合物，以及用于治疗或预防肝纤维化疾病或可通过抑制JNK途径治疗或预防的疾病的方法。
• ALEXANDER E. C.; TOM T., TETRAHEDRON LETT., 1978, NO 20, 1741-1742
  作者：ALEXANDER E. C.、 TOM T.

  DOI：——

  日期：——
• [EN] SUBSTITUTED DIAMINOCARBOXAMIDE AND DIAMINOCARBONITRILE PYRIMIDINES, COMPOSITIONS THEREOF, AND METHODS OF TREATMENT THEREWITH<br/>[FR] DIAMINOCARBOXAMIDEPYRIMIDINES ET DIAMINOCARBONITRILEPYRIMIDINES SUBSTITUÉES, COMPOSITIONS DE CELLES-CI ET PROCÉDÉS DE TRAITEMENT À L'AIDE DE CELLES-CI
  申请人：SIGNAL PHARM LLC

  公开号：WO2012145569A1

  公开（公告）日：2012-10-26

  Provided herein are Diaminopyrimidine Compounds having the following structures: wherein R1, R2, R3, and R4 are as defined herein, compositions comprising an effective amount of a Diaminopyrimidine Compound, and methods for treating or preventing liver fibrotic disorders or a condition treatable or preventable by inhibition of a JNK pathway.

  本文提供具有以下结构的二氨基嘧啶化合物：其中R1、R2、R3和R4如本文所定义，包含有效量二氨基嘧啶化合物的组合物，以及用于治疗或预防肝纤维化疾病或通过抑制JNK途径可治疗或预防的疾病的方法。
• 2-Substituted bicyclo[1.1.1]pentanes
  作者：Kenneth B. Wiberg、Brenda S. Ross、John J. Isbell、Neil McMurdie

  DOI：10.1021/jo00058a015

  日期：1993.3

  A simple procedure has been developed for the conversion of 2-phenylbicyclo[1.1.1]pentan-2-ol to 2-phenyl-bicyclo[1.1.1]pentane. Oxidation gives bicyclo[1.1.1]pentane-2-carboxylic acid which may be converted to the amine, the nitro derivative, and the phenyl ketone. The pK(a) values for the carboxylic acid and related acids were determined, and the pK(s)'s of the amine hydrochloride and related compounds also were studied. The pK(a)'s of the amines were approximately linearly related to the percent s character determined from the (H-C)-H-1 NMR coupling constants. The pK(a) of the nitro derivative was determined, and the kinetic acidity of the phenyl ketone also was measured. The relationship of the differences in energy to the changes in strain energy is discussed. In an effort to prepare a compound with substituents at both the 1- and 2-positions, the reaction of 1,3-dinitrobicyclo[1.1.1]pentane with oxalyl chloride was examined. The reaction had a surprising course, leading to 2,2-dichloro-1,3-dinitrobicyclo[1.1.1]pentane.