2,3,4,5-四氢-1,5-苯并氧氮杂卓盐酸盐(1:1) | 4029-37-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 中文名称: 2,3,4,5-四氢-1,5-苯并氧氮杂卓盐酸盐(1:1)
• 英文名称: 2,3,4,5-tetrahydrobenzo[b][1,5]oxazepine hydrochloride
• 英文别名: 2,3,4,5-tetrahydrobenzo[b][1,4]oxazepine hydrochloride；1,3,4,5-Tetrahydro-5-oxa-benzo[B]azepine hcl；2,3,4,5-tetrahydro-1,5-benzoxazepine;hydrochloride
• CAS: 4029-37-2
• 化学式: C₉H₁₁NO*ClH
• 分子量: 185.653
• InChiKey: YSBOQIVHMCVWOU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  21.3
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  2,3,4,5-四氢-1,5-苯并氧氮杂卓盐酸盐(1:1) 在 盐酸 、 sodium nitrite 作用下， 以 水 为溶剂， 生成 5-Nitroso-2,3,4,5-tetrahydro-1,5-benzoxazepine
  参考文献：
  名称：

  The Synthesis of a 5HT_2C Receptor Agonist

  摘要：

  This report describes the large-scale synthesis of 1 that features a Fischer indole strategy to form an advanced intermediate followed by reduction to the indoline to construct the tetracyclic core of the molecule. Resolution using dibenzoyl-D-tartaric acid affords access to a single enantiomer, from which a Suzuki coupling builds in the biaryl functionality. Deprotection followed by salt formation furnishes the desired target molecule.

  DOI：

  10.1021/op700121y
• 作为产物：
  描述：

  2,3-二氢苯并吡喃-4-酮 在 盐酸羟胺 、 二异丁基氢化铝 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 甲苯 为溶剂， 反应 7.75h， 生成 2,3,4,5-四氢-1,5-苯并氧氮杂卓盐酸盐(1:1)
  参考文献：
  名称：

  The Synthesis of a 5HT_2C Receptor Agonist

  摘要：

  This report describes the large-scale synthesis of 1 that features a Fischer indole strategy to form an advanced intermediate followed by reduction to the indoline to construct the tetracyclic core of the molecule. Resolution using dibenzoyl-D-tartaric acid affords access to a single enantiomer, from which a Suzuki coupling builds in the biaryl functionality. Deprotection followed by salt formation furnishes the desired target molecule.

  DOI：

  10.1021/op700121y

文献信息

• The Synthesis of a 5HT_2C Receptor Agonist
  作者：Lindsay A. Hobson、William A. Nugent、Stephen R. Anderson、Subodh S. Deshmukh、James J. Haley III、Pingli Liu、Nicholas A. Magnus、Patrick Sheeran、James P. Sherbine、Benjamin R. P. Stone、Jiang Zhu

  DOI：10.1021/op700121y

  日期：2007.11.1

  This report describes the large-scale synthesis of 1 that features a Fischer indole strategy to form an advanced intermediate followed by reduction to the indoline to construct the tetracyclic core of the molecule. Resolution using dibenzoyl-D-tartaric acid affords access to a single enantiomer, from which a Suzuki coupling builds in the biaryl functionality. Deprotection followed by salt formation furnishes the desired target molecule.