2a(2)-(Chloromethyl)[1,1a(2)-biphenyl]-4-carbonyl chloride | 679407-01-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2a(2)-(Chloromethyl)[1,1a(2)-biphenyl]-4-carbonyl chloride
• 英文别名: 4-[2-(chloromethyl)phenyl]benzoyl chloride
• CAS: 679407-01-3
• 化学式: C₁₄H₁₀Cl₂O
• 分子量: 265.139
• InChiKey: NLUFCMGMYGXBND-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.47
• 重原子数：
  17.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  2a(2)-(Chloromethyl)[1,1a(2)-biphenyl]-4-carbonyl chloride 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 14.0h， 生成
  参考文献：
  名称：

  Design, synthesis, and SAR of anthranilamide-based factor Xa inhibitors incorporating substituted biphenyl P4 motifs

  摘要：

  Anthranilamides 4 and 5 were designed and synthesized as selective and orally bioavailable factor Xa inhibitors. Structural modifications aimed at lowering their lipophilicity were performed at the central phenyl ring and at the S4 binding biphenyl region by incorporating water solublizing substituents. The resulting compounds (e.g., 7, 8, 14, 30a, and 32b) are highly potent in vitro, and show improved activity in human plasma-based thrombin generation assay. (C) 2004 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.11.079
• 作为产物：
  描述：

  2-溴苄醇 在 bis-triphenylphosphine-palladium(II) chloride 、 氯化亚砜 、 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 生成 2a(2)-(Chloromethyl)[1,1a(2)-biphenyl]-4-carbonyl chloride
  参考文献：
  名称：

  Design, synthesis, and SAR of anthranilamide-based factor Xa inhibitors incorporating substituted biphenyl P4 motifs

  摘要：

  Anthranilamides 4 and 5 were designed and synthesized as selective and orally bioavailable factor Xa inhibitors. Structural modifications aimed at lowering their lipophilicity were performed at the central phenyl ring and at the S4 binding biphenyl region by incorporating water solublizing substituents. The resulting compounds (e.g., 7, 8, 14, 30a, and 32b) are highly potent in vitro, and show improved activity in human plasma-based thrombin generation assay. (C) 2004 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.11.079