2-Isocyanato-6-phenylmethoxynaphthalene | 301298-99-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-Isocyanato-6-phenylmethoxynaphthalene
• CAS: 301298-99-7
• 化学式: C₁₈H₁₃NO₂
• 分子量: 275.307
• InChiKey: KXGCBGUZOFBHHH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  38.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-Isocyanato-6-phenylmethoxynaphthalene 在 palladium on activated charcoal 盐酸 、 sodium hydroxide 、 氢气 、 sodium hydride 、 potassium carbonate 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 9-[2-[2-[2-[2-(6-aminonaphthalen-2-yl)oxyethoxy]ethoxy]ethoxy]ethyl]purin-6-amine
  参考文献：
  名称：

  Synthesis of a AT base pair model in DNA and determination of hydrogen bonding strength on the formation of base triplet T:AT in CDCl3

  摘要：

  A molecular model has been synthesized to determine the hydrogen-bonding strength between AT and T in the base triplet, T:AT. A strong preference (>95%) of Watson-Crick mode along with 91% hydrogen-bonded conformation is observed in the model compound. The association constants of the AT model with 1-propyluracil and glutarimide are 15 M-1 and 5.2 M-1, respectively, in CDCl3 at 296 +/- 0.5 K. Negative cooperativity by pre-existing hydrogen bonds might be involved in the intermolecular binding events. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)10257-x
• 作为产物：
  描述：

  6-(benzyloxy)-2-naphthoic acid 在 氯化亚砜 、 sodium azide 作用下， 以 甲苯 为溶剂， 生成 2-Isocyanato-6-phenylmethoxynaphthalene
  参考文献：
  名称：

  Synthesis of a AT base pair model in DNA and determination of hydrogen bonding strength on the formation of base triplet T:AT in CDCl3

  摘要：

  A molecular model has been synthesized to determine the hydrogen-bonding strength between AT and T in the base triplet, T:AT. A strong preference (>95%) of Watson-Crick mode along with 91% hydrogen-bonded conformation is observed in the model compound. The association constants of the AT model with 1-propyluracil and glutarimide are 15 M-1 and 5.2 M-1, respectively, in CDCl3 at 296 +/- 0.5 K. Negative cooperativity by pre-existing hydrogen bonds might be involved in the intermolecular binding events. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)10257-x