4-(3-fluorophenyl)butylamine | 1339855-93-4

• 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: 4-(3-fluorophenyl)butylamine
• 英文别名: 4-(3-fluorophenyl)butan-1-amine；3-Fluoro-benzenebutanamine
• CAS: 1339855-93-4
• 化学式: C₁₀H₁₄FN
• 分子量: 167.226
• InChiKey: ZKWDVWOGICMBOD-UHFFFAOYSA-N

物化性质

• 沸点：
  246.7±23.0 °C(Predicted)
• 密度：
  1.024±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-(3-fluorophenyl)butylamine 在 三乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 反应 5.17h， 生成 (E)-N''-cyano-N'-[4-(3-fluorophenyl)butyl]-N-methylguanidine
  参考文献：
  名称：

  Fluorophenylalkyl-substituted cyanoguanidine derivatives as bacteria-selective MATE transporter inhibitors for the treatment of antibiotic-resistant infections

  摘要：

  DOI：

  10.1016/j.bmc.2022.117042
• 作为产物：
  描述：

  (3-(1,3-dioxoisoindolin-2-yl)propyl)triphenylphosphonium bromide 在 10% Pd/C 、 氢气 、 sodium methylate 、 一水合肼 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 20.0h， 生成 4-(3-fluorophenyl)butylamine
  参考文献：
  名称：

  A σ1 receptor pharmacophore derived from a series of N-substituted 4-azahexacyclo[5.4.1.02,6.03,10.05,9.08,11]dodecan-3-ols (AHDs)

  摘要：

  A library of N-substituted 4-azahexacyclo[5.4.1.0(2,6).0(3,10).0(5,9).0(8,11)]dodecan-3-ols (AHDs) was synthesized and subjected to competition binding assays at sigma(1) and sigma(2) receptors, as well as off-target screening of representative members at 44 other common central nervous system (CNS) receptors, transporters, and ion channels. Excluding 3 low affinity analogs, 31 ligands demonstrated nanomolar K-i values for either sigma receptor subtype. Several selective sigma(1) and sigma(2) ligands were discovered, with selectivities of up to 29.6 times for sigma(1) and 52.4 times for sigma(2), as well as several high affinity, subtype non-selective ligands. The diversity of structures and sigma(1) affinities of the ligands allowed the generation of a sigma(1) receptor pharmacophore that will enable the rational design of increasingly selective and potent sigma(1) ligands for probing sigma(1) receptor function. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.046

文献信息

• A σ1 receptor pharmacophore derived from a series of N-substituted 4-azahexacyclo[5.4.1.02,6.03,10.05,9.08,11]dodecan-3-ols (AHDs)
  作者：Samuel D. Banister、Miral Manoli、Munikumar Reddy Doddareddy、David E. Hibbs、Michael Kassiou

  DOI：10.1016/j.bmcl.2012.08.046

  日期：2012.10

  A library of N-substituted 4-azahexacyclo[5.4.1.0(2,6).0(3,10).0(5,9).0(8,11)]dodecan-3-ols (AHDs) was synthesized and subjected to competition binding assays at sigma(1) and sigma(2) receptors, as well as off-target screening of representative members at 44 other common central nervous system (CNS) receptors, transporters, and ion channels. Excluding 3 low affinity analogs, 31 ligands demonstrated nanomolar K-i values for either sigma receptor subtype. Several selective sigma(1) and sigma(2) ligands were discovered, with selectivities of up to 29.6 times for sigma(1) and 52.4 times for sigma(2), as well as several high affinity, subtype non-selective ligands. The diversity of structures and sigma(1) affinities of the ligands allowed the generation of a sigma(1) receptor pharmacophore that will enable the rational design of increasingly selective and potent sigma(1) ligands for probing sigma(1) receptor function. (C) 2012 Elsevier Ltd. All rights reserved.
• Fluorophenylalkyl-substituted cyanoguanidine derivatives as bacteria-selective MATE transporter inhibitors for the treatment of antibiotic-resistant infections
  作者：Susumu Shinya、Kentaro Kawai、Naoki Kobayashi、Yukiko Karuo、Atsushi Tarui、Kazuyuki Sato、Masato Otsuka、Masaaki Omote

  DOI：10.1016/j.bmc.2022.117042

  日期：2022.11