[2-(6-Chloro-hexanoyl)-phenyl]-carbamic acid tert-butyl ester | 212652-20-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [2-(6-Chloro-hexanoyl)-phenyl]-carbamic acid tert-butyl ester
• CAS: 212652-20-5
• 化学式: C₁₇H₂₄ClNO₃
• 分子量: 325.835
• InChiKey: DVJTYQIQISWSCP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.02
• 重原子数：
  22.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  55.4
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  [2-(6-Chloro-hexanoyl)-phenyl]-carbamic acid tert-butyl ester 在 苯甲醚 、 三乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 43.0h， 生成 1-(2-aminophenyl)-6-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]-1-hexanone
  参考文献：
  名称：

  Analogues of the potential antipsychotic agent 1192U90: amide modifications

  摘要：

  Analogues of 2-amino-N-(4-(4-(1, 2-benzisothiazol-3 -yl)-1-piperazinyl)-butyl)benzamide hydrochloride (1192U90) were prepared and evaluated in receptor binding assays for the dopamine D-2, serotonin 5-HT1a, and serotonin 5-HT2 receptors. Eight compounds have been synthesized in which the amide group of 1192U90 has been replaced with a variety of functional groups (i.e, ester, ketone, thioamide, butyramide, butyranilide, sulfonamide, alkoxyamide and hydrazide). These compounds exhibited moderate to potent affinities (0.55-200 nM) for all three receptors. Several analogues exhibited improved selectivity for the 5-HT2 receptor with D-2/5-HT2 binding ratios greater than 1192U90. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00041-8
• 作为产物：
  描述：

  二碳酸二叔丁酯 在 双(乙腈)氯化钯(II) 、 三甲基氯化锡 、 叔丁基锂 作用下， 以 四氢呋喃 为溶剂， 反应 7.5h， 生成 [2-(6-Chloro-hexanoyl)-phenyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Analogues of the potential antipsychotic agent 1192U90: amide modifications

  摘要：

  Analogues of 2-amino-N-(4-(4-(1, 2-benzisothiazol-3 -yl)-1-piperazinyl)-butyl)benzamide hydrochloride (1192U90) were prepared and evaluated in receptor binding assays for the dopamine D-2, serotonin 5-HT1a, and serotonin 5-HT2 receptors. Eight compounds have been synthesized in which the amide group of 1192U90 has been replaced with a variety of functional groups (i.e, ester, ketone, thioamide, butyramide, butyranilide, sulfonamide, alkoxyamide and hydrazide). These compounds exhibited moderate to potent affinities (0.55-200 nM) for all three receptors. Several analogues exhibited improved selectivity for the 5-HT2 receptor with D-2/5-HT2 binding ratios greater than 1192U90. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00041-8