2-(n-pentyloxy)ethyl bromide | 82175-69-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(n-pentyloxy)ethyl bromide
• 英文别名: 1-(2-bromo-ethoxy)-pentane；1-bromo-2-pentyloxy-ethane；(2-Brom-aethyl)-pentyl-aether；1-Brom-2-pentyloxy-aethan；<2-Brom-aethyl>-pentylaether；1-(2-Bromoethoxy)pentane
• CAS: 82175-69-7
• 化学式: C₇H₁₅BrO
• 分子量: 195.1
• InChiKey: NLSQTAPVYFQSHD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  9
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-(n-pentyloxy)ethyl bromide 在 palladium on activated charcoal 氢氧化钾 、 氢气 、 potassium carbonate 、 sodium iodide 作用下， 以 乙醇 、 丙酮 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 48.0h， 生成 2-[[4-(2-Pentoxyethoxy)phenoxy]methyl]oxirane
  参考文献：
  名称：

  β1- and β2-Adrenoceptor antagonist activity of a series of para-substituted N-isopropylphenoxypropanolamines

  摘要：

  To further explore the structure-activity relationships of beta-adrenoceptor (beta-AR) antagonists, a series of 25 para-substituted N-isopropylphenoxy-propanolamines were synthesised, nine of which are new compounds. All have been examined for their ability to antagonise beta(1)-ARs in rat atria and beta(2)-ARs in rat trachea. Substitution in the para-position of the phenyl ring is thought to confer B-3-specificity and the selectivity of these compounds for the beta(1)-AR ranges from 1.5-234. None of the compounds tested were selective for the beta(2)-AR. Of the 25 compounds studied, 22 had reasonable (pA(2) > 7) potencies for the rat beta(1)-AR. Only compound I displayed reasonable (pA(2) > 7) potency for the rat beta(2)-AR. Twenty two compounds were used as the training set for comparative molecular field analysis (CoMFA) of antagonist potency (pA(2)) at the rat beta(1)- and beta(2)-ARs. The inclusion of a number of additional physical characteristics improved the QSAR analysis over models derived solely using the CoMFA electrostatic and steric fields. The final models predicted the beta(1)- and beta(2)-AR potency of the compounds in the training set with high accuracy (r(2) = 0.93 and 0.86 respectively). The final beta(1)-AR model predicted the beta(1)-potencies of two out of the three test compounds, not included in the training set, with residual pA(2) values < -0.14, whereas the test compounds were not as well predicted by our final beta(2)-AR model (residual pA(2) values < -0.38). (C) 1999 Editions scientifiques et medicales Elsevier SAS.

  DOI：

  10.1016/s0223-5234(99)00114-2
• 作为产物：
  描述：

  2-(戊氧基)乙醇 在 吡啶 、 三溴化磷 作用下， 生成 2-(n-pentyloxy)ethyl bromide
  参考文献：
  名称：

  Tallman, Journal of the American Chemical Society, 1934, vol. 56, p. 127

  摘要：

  DOI：

文献信息

• 4'-(Beta-alkyloxyethoxy)-4-cyanobiphenyl
  申请人：Chisso Corporation

  公开号：EP0047453A1

  公开（公告）日：1982-03-17

  A novel 4'-(β-alkyloxyethoxy)-4-cyanobiphenyl represented by the general formula: wherein R represents a straight alkyl group having from 1 to 6 carbon atoms, which is useful as one component of liquid crystal composition having positive dielectric anisotropy.

  一种通式如下的新型 4'-(β-烷氧基乙氧基)-4-氰基联苯： 其中 R 代表具有 1 至 6 个碳原子的直烷基，可用作具有正介电常数各向异性的液晶组合物的一种成分。
• Mamedov,S.; Agaev,A.S., Journal of general chemistry of the USSR, 1963, vol. 33, # 10, p. 3093 - 3098
  作者：Mamedov,S.、Agaev,A.S.

  DOI：——

  日期：——
• US4374748A
  申请人：——

  公开号：US4374748A

  公开（公告）日：1983-02-22
• Tallman, Journal of the American Chemical Society, 1934, vol. 56, p. 127
  作者：Tallman

  DOI：——

  日期：——
• β1- and β2-Adrenoceptor antagonist activity of a series of para-substituted N-isopropylphenoxypropanolamines
  作者：Simon N Louis、Tracy L Nero、Dimitri Iakovidis、Felicia M Colagrande、Graham P Jackman、William J Louis

  DOI：10.1016/s0223-5234(99)00114-2

  日期：1999.11

  To further explore the structure-activity relationships of beta-adrenoceptor (beta-AR) antagonists, a series of 25 para-substituted N-isopropylphenoxy-propanolamines were synthesised, nine of which are new compounds. All have been examined for their ability to antagonise beta(1)-ARs in rat atria and beta(2)-ARs in rat trachea. Substitution in the para-position of the phenyl ring is thought to confer B-3-specificity and the selectivity of these compounds for the beta(1)-AR ranges from 1.5-234. None of the compounds tested were selective for the beta(2)-AR. Of the 25 compounds studied, 22 had reasonable (pA(2) > 7) potencies for the rat beta(1)-AR. Only compound I displayed reasonable (pA(2) > 7) potency for the rat beta(2)-AR. Twenty two compounds were used as the training set for comparative molecular field analysis (CoMFA) of antagonist potency (pA(2)) at the rat beta(1)- and beta(2)-ARs. The inclusion of a number of additional physical characteristics improved the QSAR analysis over models derived solely using the CoMFA electrostatic and steric fields. The final models predicted the beta(1)- and beta(2)-AR potency of the compounds in the training set with high accuracy (r(2) = 0.93 and 0.86 respectively). The final beta(1)-AR model predicted the beta(1)-potencies of two out of the three test compounds, not included in the training set, with residual pA(2) values < -0.14, whereas the test compounds were not as well predicted by our final beta(2)-AR model (residual pA(2) values < -0.38). (C) 1999 Editions scientifiques et medicales Elsevier SAS.