1-{4-[(氯甲氧基)甲基]苯基}乙酮 | 947676-23-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-{4-[(氯甲氧基)甲基]苯基}乙酮
• 英文名称: 1-(4-((Chloromethoxy)methyl)phenyl)ethanone
• 英文别名: 1-[4-(chloromethoxymethyl)phenyl]ethanone
• CAS: 947676-23-5
• 化学式: C₁₀H₁₁ClO₂
• mdl: MFCD09832163
• 分子量: 198.649
• InChiKey: KSTFLOIQYCLOAU-UHFFFAOYSA-N

物化性质

• 沸点：
  303.6±27.0 °C(Predicted)
• 密度：
  1.158±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2914700090

反应信息

• 作为反应物：
  描述：

  1-{4-[(氯甲氧基)甲基]苯基}乙酮 在 苯磺酰胺 、 sodium ethanolate 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 2.5h， 生成
  参考文献：
  名称：

  Rationally Designed Dual Inhibitors of HIV Reverse Transcriptase and Integrase

  摘要：

  Bifunctional inhibitors were designed and synthesized based on 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT)(a1) non-nucleoside reverse transcriptase (RT) inhibitors and diketoacid (DKA) integrase (IN) inhibitors. Biochemical studies revealed activity against RT and IN at low nanomolar and low micromolar concentrations, respectively. Exceptionally low IC50 values from a cell-based assay were achieved along with remarkably high therapeutic indices. Compound 7 was identified as the best compound of the series (IC50: 24 nM against RT, 4.4 mu M against IN, and 10 nM against HIV-1).

  DOI：

  10.1021/jm070512p
• 作为产物：
  描述：

  4-乙酰苯甲醛 在 三甲基氯硅烷 、 三乙酰氧基硼氢化钠 作用下， 以 四氢呋喃 为溶剂， 反应 8.75h， 生成 1-{4-[(氯甲氧基)甲基]苯基}乙酮
  参考文献：
  名称：

  Rationally Designed Dual Inhibitors of HIV Reverse Transcriptase and Integrase

  摘要：

  Bifunctional inhibitors were designed and synthesized based on 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT)(a1) non-nucleoside reverse transcriptase (RT) inhibitors and diketoacid (DKA) integrase (IN) inhibitors. Biochemical studies revealed activity against RT and IN at low nanomolar and low micromolar concentrations, respectively. Exceptionally low IC50 values from a cell-based assay were achieved along with remarkably high therapeutic indices. Compound 7 was identified as the best compound of the series (IC50: 24 nM against RT, 4.4 mu M against IN, and 10 nM against HIV-1).

  DOI：

  10.1021/jm070512p

文献信息

• Rationally Designed Dual Inhibitors of HIV Reverse Transcriptase and Integrase
  作者：Zhengqiang Wang、Eric M. Bennett、Daniel J. Wilson、Christine Salomon、Robert Vince

  DOI：10.1021/jm070512p

  日期：2007.7.1

  Bifunctional inhibitors were designed and synthesized based on 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT)(a1) non-nucleoside reverse transcriptase (RT) inhibitors and diketoacid (DKA) integrase (IN) inhibitors. Biochemical studies revealed activity against RT and IN at low nanomolar and low micromolar concentrations, respectively. Exceptionally low IC50 values from a cell-based assay were achieved along with remarkably high therapeutic indices. Compound 7 was identified as the best compound of the series (IC50: 24 nM against RT, 4.4 mu M against IN, and 10 nM against HIV-1).