N-(benzotriazol-1-ylmethyl)-4-butylaniline | 122062-66-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 英文名称: N-(benzotriazol-1-ylmethyl)-4-butylaniline
• 英文别名: 4-butyl-N-<(benzotriazol-1-yl)methyl>aniline；N-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-butylaniline
• CAS: 122062-66-2
• 化学式: C₁₇H₂₀N₄
• 分子量: 280.373
• InChiKey: IMXRQZKFRAIVDG-UHFFFAOYSA-N

物化性质

• 熔点：
  138-139 °C(Solv: methanol (67-56-1))
• 沸点：
  484.4±38.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  42.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N-(benzotriazol-1-ylmethyl)-4-butylaniline 以 二氧六环-d8 为溶剂， 生成 4-butyl-N-<(benzotriazol-2-yl)methyl>aniline
  参考文献：
  名称：

  Kinetics, catalysis, and mechanism of isomerization ofN-[(benzotriazol-1-yl)methyl]anilines into the benzotriazol-2-yl derivatives

  摘要：

  AbstractThe 1H NMR technique was applied for the measurement of the isomerization rates of N‐ethyl‐N‐[(benzotriazol‐1‐yl)methyl]aniline (4) and 4‐butyl‐N‐[(benzotriazol‐1‐yl)methyl]aniline (7) to the corresponding benzotriazol‐2‐yl isomers in dioxane‐d8 at 35°C. The rate constants obtained for pure dioxane‐d8 were 1.62 and 0.28 h−1 for 4 and 7, respectively. For both compounds, addition to acetic acid to the dioxane solutions accelerated the isomerizations whereas addition of triethylamine retarded it strongly. Addition of water slowed the isomerization of 4 but accelerated that of 7: the different effects operating in the two cases are discussed and rationalized. © 1995 John Wiley & Sons, Inc.

  DOI：

  10.1002/kin.550270406
• 作为产物：
  描述：

  4-butyl-N-<(benzotriazol-2-yl)methyl>aniline 以 二氧六环-d8 为溶剂， 生成 N-(benzotriazol-1-ylmethyl)-4-butylaniline
  参考文献：
  名称：

  Kinetics, catalysis, and mechanism of isomerization ofN-[(benzotriazol-1-yl)methyl]anilines into the benzotriazol-2-yl derivatives

  摘要：

  AbstractThe 1H NMR technique was applied for the measurement of the isomerization rates of N‐ethyl‐N‐[(benzotriazol‐1‐yl)methyl]aniline (4) and 4‐butyl‐N‐[(benzotriazol‐1‐yl)methyl]aniline (7) to the corresponding benzotriazol‐2‐yl isomers in dioxane‐d8 at 35°C. The rate constants obtained for pure dioxane‐d8 were 1.62 and 0.28 h−1 for 4 and 7, respectively. For both compounds, addition to acetic acid to the dioxane solutions accelerated the isomerizations whereas addition of triethylamine retarded it strongly. Addition of water slowed the isomerization of 4 but accelerated that of 7: the different effects operating in the two cases are discussed and rationalized. © 1995 John Wiley & Sons, Inc.

  DOI：

  10.1002/kin.550270406

文献信息

• Katritzky, Alan R.; Rachwal, Stanislaw; Wu, Jing, Canadian Journal of Chemistry, 1990, vol. 68, # 3, p. 446 - 455
  作者：Katritzky, Alan R.、Rachwal, Stanislaw、Wu, Jing

  DOI：——

  日期：——
• KATRITZKY, ALAN R.;PILARSKI, BOGUSLAW;UROGDI, LASZLO, ORG. PREP. AND PROCED. INT., 21,(1989) N, C. 135-139
  作者：KATRITZKY, ALAN R.、PILARSKI, BOGUSLAW、UROGDI, LASZLO

  DOI：——

  日期：——