3-hydroxy-5-(3-methylbutyloxy)benzaldehyde | 1217351-40-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-hydroxy-5-(3-methylbutyloxy)benzaldehyde
• 英文别名: 3-Hydroxy-5-(3-methylbutoxy)benzaldehyde；3-hydroxy-5-(3-methylbutoxy)benzaldehyde
• CAS: 1217351-40-0
• 化学式: C₁₂H₁₆O₃
• 分子量: 208.257
• InChiKey: QQGHDOFNGZAUOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-hydroxy-5-(3-methylbutyloxy)benzaldehyde 、 3-[(叔丁氧基)羰基]氨基-1-(甲磺酰氧基)丙烷 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以60%的产率得到
  参考文献：
  名称：

  Molecular design of small organic molecules based on structural information for a conformationally constrained peptide that binds to G-CSF receptor

  摘要：

  Based on structural information for a peptide (P8-2KAQ) that binds to granulocyte-colony stimulating factor receptor (G-CSFR), small ligands with a biaryl scaffold were designed and their binding affinities were evaluated. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.010
• 作为产物：
  描述：

  3,5-二羟基苯甲醛 、 1-溴代异戊烷 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以60%的产率得到3-hydroxy-5-(3-methylbutyloxy)benzaldehyde
  参考文献：
  名称：

  Molecular design of small organic molecules based on structural information for a conformationally constrained peptide that binds to G-CSF receptor

  摘要：

  Based on structural information for a peptide (P8-2KAQ) that binds to granulocyte-colony stimulating factor receptor (G-CSFR), small ligands with a biaryl scaffold were designed and their binding affinities were evaluated. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.010

文献信息

• Molecular design of small organic molecules based on structural information for a conformationally constrained peptide that binds to G-CSF receptor
  作者：Radwan El-Haggar、Ken Kamikawa、Kazuya Machi、Zhengmao Ye、Yuko Ishino、Takeshi Tsumuraya、Ikuo Fujii

  DOI：10.1016/j.bmcl.2009.12.010

  日期：2010.2

  Based on structural information for a peptide (P8-2KAQ) that binds to granulocyte-colony stimulating factor receptor (G-CSFR), small ligands with a biaryl scaffold were designed and their binding affinities were evaluated. (C) 2009 Elsevier Ltd. All rights reserved.