3-(2-Bromo-ethyl)-7-methoxy-3,4-dihydro-2H-naphthalen-1-one | 861804-04-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: 3-(2-Bromo-ethyl)-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
• CAS: 861804-04-8
• 化学式: C₁₃H₁₅BrO₂
• 分子量: 283.165
• InChiKey: TZLZCUMOPURSMG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.23
• 重原子数：
  16.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  26.3
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  3-(2-Bromo-ethyl)-7-methoxy-3,4-dihydro-2H-naphthalen-1-one 、 6-氟-3-(哌啶-4-基)苯并[D]异恶唑 在 sodium carbonate 、 potassium iodide 作用下， 以 various solvent(s) 为溶剂， 生成 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
  参考文献：
  名称：

  Synthesis and binding affinity of novel 3-aminoethyl-1-tetralones, potential atypical antipsychotics

  摘要：

  A series of 3-aminoethyl-1-tetralones, conformationally constrained higher homologues of haloperidol (standard for typical antipsychotic profile), have been obtained by a four-step route from valerolactone. Their binding affinities at dopamine D-2 and serotonin 5-HT2A and 5-HT2C receptors were determined, showing in some cases an atypical antipsychotic profile. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.04.022
• 作为产物：
  描述：

  5-Bromo-3-(4-methoxy-benzyl)-pentanoic acid 在 三氟乙酸 、 三氟乙酸酐 作用下， 以75%的产率得到3-(2-Bromo-ethyl)-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
  参考文献：
  名称：

  Synthesis and binding affinity of novel 3-aminoethyl-1-tetralones, potential atypical antipsychotics

  摘要：

  A series of 3-aminoethyl-1-tetralones, conformationally constrained higher homologues of haloperidol (standard for typical antipsychotic profile), have been obtained by a four-step route from valerolactone. Their binding affinities at dopamine D-2 and serotonin 5-HT2A and 5-HT2C receptors were determined, showing in some cases an atypical antipsychotic profile. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.04.022