| 603-76-9

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• CAS: 603-76-9
• 化学式: C₉H₉N
• 分子量: 131.177
• InChiKey: UKSPSCLTUHUWGQ-UHFFFAOYSA-N

物化性质

• 熔点：
  61.2°C (estimate)
• 沸点：
  133 °C26 mm Hg(lit.)
• 密度：
  1.051 g/mL at 20 °C(lit.)
• 闪点：
  >230 °F
• 溶解度：
  氯仿（可溶）、DMSO（微溶）
• LogP：
  2.720

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  1
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• TSCA：
  Yes
• 安全说明：
  S22,S24/25,S26,S37/39
• 危险品运输编号：
  UN 3334
• WGK Germany：
  3
• 海关编码：
  29339990
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

制备方法与用途

用途：用于制药

反应信息

• 作为反应物：
  描述：

  在 氧气 作用下， 生成 1-甲基吲哚
  参考文献：
  名称：

  Shen, Xinhua; Lind, Johan; Eriksen, Trygve E., Journal of the Chemical Society. Perkin transactions II, 1990, # 4, p. 597 - 603

  摘要：

  DOI：
• 作为产物：
  描述：

  1-甲基吲哚 在 次氮基-氰基二硫基-甲烷 作用下， 以 重水 为溶剂， 生成
  参考文献：
  名称：

  Oxidation of tryptophan and N-methylindole by N3.cntdot., Br2.-, and (SCN)2.- radicals in light- and heavy-water solutions: a pulse radiolysis study

  摘要：

  Reactions of N3., Br2.-, and (SCN)2.- with tryptophan (TRPH) and N-methylindole (NMI) have been investigated in H2O and D2O solutions. The main transients produced were the TRP. radical and the TRPH.+ radical cation from TRPH and the NMI.+ radical cation from NMI. Their extinction coefficients (epsilon) as well as the rate constants for their formation and decay were determined in the pH range 3-10. The pK of the TRPH.+ radical cation was confirmed to be 4.2 +/- 0.1. These rate constants were within experimental error, independent of pH, and the differences between the rate constants in H2O and D2O were small. On the basis of the results, it was concluded that of the two possible reactions-electron or hydrogen atom transfer-the data are more consistent with electron transfer in all cases. However, secondary acid-base reactions have an important effect on the overall redox equilibria, especially with N3.. Experimental data on these effects have also been obtained.

  DOI：

  10.1021/j100162a038

文献信息

• Lind; Shen; Eriksen, Journal of the American Chemical Society, 1990, vol. 112, # 2, p. 479 - 482
  作者：Lind、Shen、Eriksen、Merényi

  DOI：——

  日期：——
• Electron transfer from indoles, phenol, and sulfite (SO32-) to chlorine dioxide (ClO2.)
  作者：Gabor Merenyi、Johan Lind、Xinhua Shen

  DOI：10.1021/j100312a029

  日期：1988.1
• Shen, Xinhua; Lind, Johan; Eriksen, Trygve E., Journal of the Chemical Society. Perkin transactions II, 1990, # 4, p. 597 - 603
  作者：Shen, Xinhua、Lind, Johan、Eriksen, Trygve E.、Merenyi, Gabor

  DOI：——

  日期：——
• Oxidation of tryptophan and N-methylindole by N3.cntdot., Br2.-, and (SCN)2.- radicals in light- and heavy-water solutions: a pulse radiolysis study
  作者：Sonja Solar、Nikola Getoff、Parminder S. Surdhar、David A. Armstrong、Ajit Singh

  DOI：10.1021/j100162a038

  日期：1991.5

  Reactions of N3., Br2.-, and (SCN)2.- with tryptophan (TRPH) and N-methylindole (NMI) have been investigated in H2O and D2O solutions. The main transients produced were the TRP. radical and the TRPH.+ radical cation from TRPH and the NMI.+ radical cation from NMI. Their extinction coefficients (epsilon) as well as the rate constants for their formation and decay were determined in the pH range 3-10. The pK of the TRPH.+ radical cation was confirmed to be 4.2 +/- 0.1. These rate constants were within experimental error, independent of pH, and the differences between the rate constants in H2O and D2O were small. On the basis of the results, it was concluded that of the two possible reactions-electron or hydrogen atom transfer-the data are more consistent with electron transfer in all cases. However, secondary acid-base reactions have an important effect on the overall redox equilibria, especially with N3.. Experimental data on these effects have also been obtained.