4-(1-甲基-丁氧基)-苯甲酸 | 103576-25-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(1-甲基-丁氧基)-苯甲酸
• 英文名称: 4-(1-methyl-butoxy)-benzoic acid
• 英文别名: (+/-)-4-(1-Methyl-butyloxy)-benzoesaeure；4-(1-Methyl-butoxy)-benzoesaeure；p-(1-methyl-butyloxy)benzoic acid；4-(1-methylbutoxy) benzoic acid；4-(1-methylbutoxy)-benzoic acid；p-iso-Pentyl-oxy-benzoesaeure；4-(1-Methylbutoxy)benzoic acid；4-pentan-2-yloxybenzoic acid
• CAS: 103576-25-6
• 化学式: C₁₂H₁₆O₃
• mdl: MFCD04093412
• 分子量: 208.257
• InChiKey: DSLOIDXSXSKJBP-UHFFFAOYSA-N

物化性质

• 沸点：
  326.8±15.0 °C(Predicted)
• 密度：
  1.082±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 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：

  4-(1-甲基-丁氧基)-苯甲酸 在 氯化亚砜 、 potassium carbonate 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成 N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide
  参考文献：
  名称：

  Discovery of novel inhibitors of signal transducer and activator of transcription 3 (STAT3) signaling pathway by virtual screening

  摘要：

  Inhibition of the signal transducer and activator of transcription 3 (STAT3) signaling pathway has been considered a novel therapeutic strategy to treat human cancers that harbor aberrantly-active STAT3. In this study, nearly 204,000 compounds in Specs database were screened by virtual screening, and samples of top 100 compounds identified as candidate small-molecule inhibitors of STAT3 were evaluated by STAT3-dependent luciferase reporter assay as well as other cell-based assays. A benzothiazole core scaffold containing compound, 9, was identified as an inhibitor of IL-6/STAT3 signaling with an IC50 of 3.567 mu M. It is the first time to discover benzothiazole scaffold as a potent STAT3 signaling inhibitor. We further investigated the (structure activity relationship) SAR of the benzothiazole analogues, and discovered compound 16w as a better small-molecule inhibitor. Both compounds inhibited the phosphorylation of STAT3 and had no obvious effect on upstream JAK2 kinase. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.01.009
• 作为产物：
  描述：

  2-溴戊烷 、 对羟基苯甲酸 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 25.0h， 生成 4-(1-甲基-丁氧基)-苯甲酸
  参考文献：
  名称：

  Discovery of novel inhibitors of signal transducer and activator of transcription 3 (STAT3) signaling pathway by virtual screening

  摘要：

  Inhibition of the signal transducer and activator of transcription 3 (STAT3) signaling pathway has been considered a novel therapeutic strategy to treat human cancers that harbor aberrantly-active STAT3. In this study, nearly 204,000 compounds in Specs database were screened by virtual screening, and samples of top 100 compounds identified as candidate small-molecule inhibitors of STAT3 were evaluated by STAT3-dependent luciferase reporter assay as well as other cell-based assays. A benzothiazole core scaffold containing compound, 9, was identified as an inhibitor of IL-6/STAT3 signaling with an IC50 of 3.567 mu M. It is the first time to discover benzothiazole scaffold as a potent STAT3 signaling inhibitor. We further investigated the (structure activity relationship) SAR of the benzothiazole analogues, and discovered compound 16w as a better small-molecule inhibitor. Both compounds inhibited the phosphorylation of STAT3 and had no obvious effect on upstream JAK2 kinase. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.01.009

文献信息

• Novel optically active compound and liquid crystal composition
  申请人：Chisso Corporation

  公开号：US04689176A1

  公开（公告）日：1987-08-25

  A novel optically active compound suitable for use in a display mode utilizing a ferroelectric liquid crystal, and a chiral smectic liquid crystal composition containing the same are provided, which novel optically active compound is expressed by the formula ##STR1## wherein R represents an alkyl group of 2 to 15 carbon atoms; X represents CN group or a halogen atom; Y and Z each represent a halogen atom or hydrogen atom, but either one of Y and Z is hydrogen atom; l is 1 or 2; m is 0 or 1; and a symbol * shows that the carbon atom having this symbol attached thereto constitutes an optically active center.

  提供了一种新的光学活性化合物，适用于利用铁电液晶的显示模式，并且含有该化合物的手性Smectic液晶组合物，该新的光学活性化合物由以下式子表示：##STR1##其中，R代表2至15个碳原子的烷基；X表示CN基团或卤素原子；Y和Z每个都表示卤素原子或氢原子，但其中一个为氢原子；l为1或2；m为0或1；符号*表示具有该符号附着的碳原子构成光学活性中心。
• Liquid crystalline ester compounds and mixtures thereof
  申请人：Chisso Corporation

  公开号：US04834907A1

  公开（公告）日：1989-05-30

  Novel chiral smectic liquid crystalline ester compounds having a superior stability and exhibiting a high response rate when used in the form of display elements and chiral smectic mixtures containing at least one of these compounds are provided, which compounds are expressed by the formula ##STR1## wherein n is an integer of 2 to 16; l is 0, 1 or 2; m is 1 or 2 under the condition of l+m.gtoreq.2; X represents methylene group --CH.sub.2 -- or single bond when l is zero, methylene group --CH.sub.2 -- or ether linkage --O-- when l=1 or ether linkage --O-- when l=2; and Y represents R, OR, --COR, --OCOR, --OCOOR or --COOR wherein R throughout represents an alkyl group of 1 to 18 carbon atoms; and asterisk * shows an optically active carbon atom.

  提供了具有优越稳定性并在显示元件中以及手性液晶混合物中使用时表现出高响应速率的新型手性液晶酯化合物，其中这些化合物由公式##STR1##表示，其中n是2到16的整数；l为0、1或2；在l+m≥2的条件下，m为1或2；当l为零时，X表示亚甲基基--CH.sub.2--或单键，当l=1时，X表示亚甲基基--CH.sub.2--或醚键--O--，当l=2时，X表示醚键--O--；Y表示R、OR、--COR、--OCOR、--OCOOR或--COOR，其中R表示1到18个碳原子的烷基；星号*表示一个光学活性碳原子。
• Pyrimidinylphenyl ester compound
  申请人：TEIKOKU CHEMICAL INDUSTRY CO., LTD.

  公开号：EP0262809A1

  公开（公告）日：1988-04-06

  Pyrimidinylphenyl ester compounds of the general formula: wherein R* represents an optically active alkyl group having an asymmetric carbon atom, R represents a straight-chain alkyl group or a straight-chain alkoxy group and A represents

  通式如下的嘧啶基苯基酯化合物： 其中 R* 代表具有不对称碳原子的光学活性烷基，R 代表直链烷基或直链烷氧基，A 代表
• Film for optical elements
  申请人：Nippon Mitsubishi Oil Corporation

  公开号：EP0982621A2

  公开（公告）日：2000-03-01

  A film for optical elements is formed by a liquid crystalline composition comprising the following components (a) and (b): (a) a liquid crystalline polymer which exhibits an optically positive uniaxial property; and (b) a polycyclic compound having a molecular weight of not more than 1,000 and wherein a plurality of alicyclic rings and/or aromatic rings are connected together through a linkage chain of 0 to 4 main-chain carbon atoms bonded to different ring carbon atoms, with hydrocarbon groups each having 1 to 20 carbon atoms being bonded respectively to both end rings through a linkage chain of 0 to 4 main-chain carbon atoms,    an orientation form formed in the state of liquid crystal of said liquid crystalline composition being fixed.

  用于光学元件的薄膜由液晶组合物形成，液晶组合物包括以下成分 (a) 和 (b)： (a) 具有光学正单轴性的液晶聚合物；和 (b) 多环化合物，其分子量不超过 1,000，其中多个脂环和/或芳香环通过 0 至 4 个主链碳原子的连接链连接在一起，这些主链碳原子与不同的环碳原子键合，而每个具有 1 至 20 个碳原子的烃基通过 0 至 4 个主链碳原子的连接链分别与两个端环键合、 所述液晶组合物在液晶状态下形成的取向形式是固定的。
• Piperidine Derivatives. XVII. Local Anesthetics Derived from Substituted Piperidinoalcohols
  作者：S. M. McElvain、Thomas P. Carney

  DOI：10.1021/ja01216a051

  日期：1946.12