2-Methylsulfanyl-6-pyrrol-1-yl-benzylamine | 862595-59-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 2-Methylsulfanyl-6-pyrrol-1-yl-benzylamine
• 英文别名: [2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)phenyl]methanamine；(2-methylsulfanyl-6-pyrrol-1-ylphenyl)methanamine
• CAS: 862595-59-3
• 化学式: C₁₂H₁₄N₂S
• 分子量: 218.323
• InChiKey: WPZKGWJJXXLEIB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  56.2
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-Methylsulfanyl-6-pyrrol-1-yl-benzylamine 在 HX 作用下， 以 乙醇 为溶剂， 生成 4-(4-Ethyl-phenyl)-7-methylsulfanyl-5,6-dihydro-4H-benzo[f]pyrrolo[1,2-a][1,4]diazepine
  参考文献：
  名称：

  Pyrrolo[1,2-a][1,4]benzodiazepine: A novel class of non-azole anti-dermatophyte anti-fungal agents

  摘要：

  Broad screening revealed compound la to be a novel anti-fungal agent with high specificity towards dermatophytes. The anti-fungal structure-activity relationship of this novel class of 5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepines is described together with its mode of action that appeared to be the inhibition of squalene epoxidase. Preliminary in vivo results of the most active compounds are also reported. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.007
• 作为产物：
  描述：

  2-氨基-6-(甲硫基)苯甲腈 在 lithium aluminium tetrahydride 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 反应 18.5h， 生成 2-Methylsulfanyl-6-pyrrol-1-yl-benzylamine
  参考文献：
  名称：

  Pyrrolo[1,2-a][1,4]benzodiazepine: A novel class of non-azole anti-dermatophyte anti-fungal agents

  摘要：

  Broad screening revealed compound la to be a novel anti-fungal agent with high specificity towards dermatophytes. The anti-fungal structure-activity relationship of this novel class of 5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepines is described together with its mode of action that appeared to be the inhibition of squalene epoxidase. Preliminary in vivo results of the most active compounds are also reported. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.007

文献信息

• Pyrrolo[1,2-a][1,4]benzodiazepine: A novel class of non-azole anti-dermatophyte anti-fungal agents
  作者：Lieven Meerpoel、Jef Van Gestel、Frans Van Gerven、Filip Woestenborghs、Patrick Marichal、Vic Sipido、Gilkerson Terence、Roger Nash、David Corens、Ray D. Richards

  DOI：10.1016/j.bmcl.2005.05.007

  日期：2005.7

  Broad screening revealed compound la to be a novel anti-fungal agent with high specificity towards dermatophytes. The anti-fungal structure-activity relationship of this novel class of 5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepines is described together with its mode of action that appeared to be the inhibition of squalene epoxidase. Preliminary in vivo results of the most active compounds are also reported. (c) 2005 Elsevier Ltd. All rights reserved.