3-isopropoxybenzonitrile | 363185-45-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3-isopropoxybenzonitrile
• 英文别名: 3-(1-methylethoxy)benzonitrile；3-(Propan-2-yloxy)benzonitrile；3-propan-2-yloxybenzonitrile
• CAS: 363185-45-9
• 化学式: C₁₀H₁₁NO
• mdl: MFCD09933572
• 分子量: 161.203
• InChiKey: OYUCWSBVVRRERP-UHFFFAOYSA-N

物化性质

• 沸点：
  248.3±23.0 °C(Predicted)
• 密度：
  1.03±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2926909090

反应信息

• 作为反应物：
  描述：

  3-isopropoxybenzonitrile 在 氢气 、 碳酸氢钠 作用下， 以 甲醇 、 乙醇 、 水 、 乙腈 为溶剂， 70.0 ℃ 、275.8 kPa 条件下， 反应 35.0h， 生成 trans-4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-thione
  参考文献：
  名称：

  Methyl-substitution of an iminohydantoin spiropiperidine β-secretase (BACE-1) inhibitor has a profound effect on its potency

  摘要：

  The IC50 of a beta-secretase (BACE-1) lead compound was improved similar to 200-fold from 11 mu M to 55 nM through the addition of a single methyl group. Computational chemistry, small molecule NMR, and protein crystallography capabilities were used to compare the solution conformation of the ligand under varying pH conditions to its conformation when bound in the active site. Chemical modification then explored available binding pockets adjacent to the ligand. A strategically placed methyl group not only maintained the required pKa of the piperidine nitrogen and filled a small hydrophobic pocket, but more importantly, stabilized the conformation best suited for optimized binding to the receptor. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.06.082
• 作为产物：
  描述：

  3-氟苯腈 、 异丙醇 以78%的产率得到3-isopropoxybenzonitrile
  参考文献：
  名称：

  FUROISOQUINOLINE DERIVATIVES, PROCESS FOR PRODUCING THE SAME AND USE THEREOF

  摘要：

  公开号：

  EP1270577B1

文献信息

• BORON-CONTAINING SMALL MOLECULES
  申请人：Xia Yi

  公开号：US20100256092A1

  公开（公告）日：2010-10-07

  This invention relates to, among other items, 6-substituted benzoxaborole compounds and their use for treating bacterial infections.

  这项发明涉及6-取代苯硼酯化合物等物品，以及它们用于治疗细菌感染的用途。
• Glucosylceramide synthase inhibitors
  申请人：GENZYME CORPORATION

  公开号：US09126993B2

  公开（公告）日：2015-09-08

  The invention relates to inhibitors of glucosylceramide synthase (GCS) useful for the treatment metabolic diseases, such as lysosomal storage diseases, either alone or in combination with enzyme replacement therapy, and for the treatment of cancer.

  该发明涉及对葡萄糖鞘氨醇合成酶（GCS）的抑制剂，用于治疗代谢性疾病，如溶酶体贮积病，可以单独使用或与酶替代疗法结合使用，并用于癌症的治疗。
• Furoisoquinoline derivatives, process for producing the same and use thereof
  申请人：——

  公开号：US20040092582A1

  公开（公告）日：2004-05-13

  A compound having a partial structure represented by Formula: 1 or a salt thereof has an excellent phosphodiesterase (PDE) IV-inhibiting effect, and is useful as a prophylactic or therapeutic agent against inflammatory diseases, for example, bronchial asthma, chronic obstructive pulmonary disease (COPD), rheumatoid arthritis, autoimmune disease, diabetes and the like.

  一种具有部分结构式1表示的化合物或其盐具有优异的磷酸二酯酶（PDE）IV抑制作用，并可用作预防或治疗炎症性疾病的药物，例如支气管哮喘、慢性阻塞性肺疾病（COPD）、类风湿性关节炎、自身免疫疾病、糖尿病等。
• Spiropiperidine beta-secretase inhibitors for the treatment of Alzheimer's disease
  申请人：Coburn A. Craig

  公开号：US20070021454A1

  公开（公告）日：2007-01-25

  The present invention is directed to spiropiperidine compounds of formula (I) and tautomers thereof, which are inhibitors of the beta-secretase enzyme and that are useful in the treatment of diseases in which the beta-secretase enzyme is involved, such as Alzheimer's disease. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the treatment of such diseases in which the beta-secretase enzyme is involved.

  本发明涉及式（I）及其互变异构体的螺环吡啶化合物，这些化合物是β-分泌酶酶的抑制剂，并且在治疗β-分泌酶酶参与的疾病，如阿尔茨海默病方面是有用的。本发明还涉及包括这些化合物的制药组合物以及在治疗β-分泌酶酶参与的这些疾病中使用这些化合物和组合物的用途。
• FUNGICIDAL COMPOSITION CONTAINING CARBOXYLIC ACID AMIDE DERIVATIVE
  申请人：Nakamura Yuji

  公开号：US20100222337A1

  公开（公告）日：2010-09-02

  Conventional fungicidal compositions have had practical problems such that either a preventive effect or a curative effect is inadequate, the residual effect tends to be inadequate, or the controlling effect against plant diseases tends to be inadequate depending upon the application site, and a fungicidal composition to overcome such problems has been desired. The present invention provides a fungicidal composition containing a carboxylic acid amide derivative of the formula (I) or a salt thereof, as an active ingredient: wherein A is phenyl which may be substituted, benzodioxolanyl which may be substituted, or benzodioxanyl which may be substituted; B is 2- or 3-pyridyl which may be substituted; each of R 1 and R 2 is alkyl, or R 1 and R 2 may together form a 3- to 6-membered saturated carbon ring, provided that when B is 3-pyridyl which may be substituted, A is phenyl substituted by at least two substituents.

  传统的杀菌剂组合物存在实际问题，例如预防效果或治疗效果不足，残留效果往往不足，或者根据应用场所，对植物疾病的控制效果往往不足，因此需要一种克服这些问题的杀菌剂组合物。本发明提供了一种含有式(I)的羧酸酰胺衍生物或其盐作为活性成分的杀菌剂组合物：其中A是苯基，可以是取代的苯基，苯并二氧杂环基，可以是取代的苯并二氧杂环基，或苯并二氧杂环基，可以是取代的苯并二氧杂环基；B是2-或3-吡啶基，可以是取代的；R1和R2中的每一个都是烷基，或者R1和R2可以共同形成3-至6-成员的饱和碳环，但是当B是可以被取代的3-吡啶基时，A是至少被两个取代基取代的苯基。