2-Amino-8-chloro-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid methyl ester | 854263-73-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-Amino-8-chloro-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid methyl ester
• CAS: 854263-73-3
• 化学式: C₁₂H₁₄ClNO₂
• 分子量: 239.702
• InChiKey: PFLCXRKIUOVGOW-UHFFFAOYSA-N

物化性质

• 沸点：
  345.3±42.0 °C(Predicted)
• 密度：
  1.249±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  52.32
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-Amino-8-chloro-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid methyl ester 在 sodium hydroxide 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 22.0h， 生成 isobutyl 8-chloro-2-(((4-(diethylamino)phenyl)amino)carbonyl)-1,2,3,4-tetrahydronaphthalen-2-ylcarbamate
  参考文献：
  名称：

  Discovery of Tetralin Carboxamide Growth Hormone Secretagogue Receptor Antagonists via Scaffold Manipulation

  摘要：

  A case study of rational design of an efficient, specific, and proprietary molecular scaffold based on the structure-activity relationship (SAR) information on a screening hit is described. Potent, selective, and orally bioavailable tetralin carboxamide growth hormone secretagogue receptor (GHS-R) antagonists were discovered. Union of rational design and high throughput synthesis provided a quick access to high quality chemical leads.

  DOI：

  10.1021/jm0491750
• 作为产物：
  描述：

  甲醇 、 在 盐酸 作用下， 反应 16.0h， 以80%的产率得到2-Amino-8-chloro-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid methyl ester
  参考文献：
  名称：

  Discovery of Tetralin Carboxamide Growth Hormone Secretagogue Receptor Antagonists via Scaffold Manipulation

  摘要：

  A case study of rational design of an efficient, specific, and proprietary molecular scaffold based on the structure-activity relationship (SAR) information on a screening hit is described. Potent, selective, and orally bioavailable tetralin carboxamide growth hormone secretagogue receptor (GHS-R) antagonists were discovered. Union of rational design and high throughput synthesis provided a quick access to high quality chemical leads.

  DOI：

  10.1021/jm0491750