4-乙基-2-羟基苯甲醛 | 161876-64-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-乙基-2-羟基苯甲醛
• 中文别名: 4-乙基水杨醛
• 英文名称: 4-ethylsalicylaldehyde
• 英文别名: 2-hydroxy-4-ethylbenzaldehyde；4-ethyl-2-hydroxybenzaldehyde；5-ethyl-2-formylphenol
• CAS: 161876-64-8
• 化学式: C₉H₁₀O₂
• 分子量: 150.177
• InChiKey: GHKLSRUKZUYUAD-UHFFFAOYSA-N

物化性质

• 沸点：
  247.3±20.0 °C(Predicted)
• 密度：
  1.134±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

反应信息

• 作为反应物：
  描述：

  4-乙基-2-羟基苯甲醛 在 hydrazine hydro-chloride 作用下， 以 乙醇 为溶剂， 反应 3.0h， 生成 6-ethyl-1H-indazole
  参考文献：
  名称：

  Synthesis, Antifungal Activity and QSAR of Novel Pyrazole Amides as Succinate Dehydrogenase Inhibitors

  摘要：

  We design and synthesize a series of novel pyrazole amides based on the commercialized fungicides and our previous work. The antifungal activity was tested in vitro by mycelial growth inhibition assay. The results show that all the compounds are of antifungal activities against the tested fungi at different levels. Among them, N-(2-(7-bromo-5-chloro-1H-indazol-1-yl)phenyl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide (Vk) exhibited higher antifungal activity than boscalid against two fungi. Molecular docking study revealed that the carbonyl oxygen atom of Vk forms two hydrogen bonds toward the hydroxyl hydrogens of TYR58 and TRP173.

  DOI：

  10.3987/com-17-13826
• 作为产物：
  描述：

  3-乙基苯酚 在 sodium hydroxide 、 氯仿 作用下， 生成 4-乙基-2-羟基苯甲醛
  参考文献：
  名称：

  Richtzenhain, Chemische Berichte, 1949, vol. 82, p. 405

  摘要：

  DOI：

文献信息

• [EN] ENCAPSULATES<br/>[FR] PRODUITS ENCAPSULÉS
  申请人：PROCTER & GAMBLE

  公开号：WO2013022949A1

  公开（公告）日：2013-02-14

  The present application relates to encapsulates, compositions, products comprising such encapsulates, and processes for making and using such encapsulates. Such encapsulates comprise a core comprising a perfume and a shell that encapsulates said core, such encapsulates may optionally comprise a parametric balancing agent, such shell comprising one or more azobenzene moieties.

  本申请涉及封装体、组合物、包含这种封装体的产品，以及制备和使用这种封装体的方法。这种封装体包括一个包含香水的核心和封装该核心的壳，这种封装体可以选择性地包含一个参数平衡剂，该壳包括一个或多个偶氮苯基团。
• 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。
• Herbicidal phenylmethoxphenyl heterocycles
  申请人：FMC Corporation

  公开号：US05861359A1

  公开（公告）日：1999-01-19

  Novel herbicidal compounds, compositions containing them, and methods for their use in controling weeds are disclosed. The novel herbicidal compounds are optionally substituted phenylmethoxy or phenylmethylthio heterocycles of the formula: ##STR1## in which Q is selected from: ##STR2## R=halogen; R.sup.1 =lower alkyl, lower alkoxy, lower haloalkyl, lower haloalkoxy, lower alkylthio, lower sulfonyl, or lower alkylsulfinyl; R.sup.2 =lower alkyl, or lower haloalkyl; X=H, halogen, or lower alkyl; W=O or S; Z, Z.sup.1, Z.sup.2 are independently selected from H, halogen, straight or branched chain lower alkyl, lower alkoxy, is lower haloalkoxy, cyano, lower cyanoalkyloxy, or aryl; or Z and Z.sup.1 are adjacent to each other on the benzene ring, and taken together are --(CH.sub.2).sub.4 --; or Z.sup.2 is OA in the 2-, 3-, or 4-position of the phenyl ring; A is a derivative of an alkanoate bonded to the phenoxy oxygen at the alpha carbon; R.sup.3 is H or lower alkyl; R.sup.4 =OH or an agriculturally acceptable salt thereof, straight or branched chain lower alkoxy, lower haloalkoxy, alkoxyalkoxy, alkoxyalkoxyalkoxy, amino, lower alkylamino, lower alkylsulfonylamino, or lower (alkyl)(alkylsulfonyl)amino; and R.sup.5 =halogen or lower alkyl ester.

  揭示了新型除草化合物、含有它们的组合物以及在控制杂草中使用它们的方法。这些新型除草化合物是可选择的取代苯甲氧基或苯甲硫基杂环化合物，其化学式为：##STR1## 其中Q从以下选取：##STR2## R=卤素；R.sup.1=较低烷基、较低烷氧基、较低卤代烷基、较低卤代烷氧基、较低烷硫基、较低磺酰基或较低烷基亚砜基；R.sup.2=较低烷基或较低卤代烷基；X=H、卤素或较低烷基；W=O或S；Z、Z.sup.1、Z.sup.2独立地选自H、卤素、直链或支链较低烷基、较低烷氧基、较低卤代烷氧基、氰基、较低氰基烷氧基或芳基；或Z和Z.sup.1相邻于苯环上，一起取为--(CH.sub.2).sub.4--；或Z.sup.2是OA在苯环的2-、3-或4-位置；A是与苯氧基上的α碳键合的烷酸酯衍生物；R.sup.3=H或较低烷基；R.sup.4=OH或其农业可接受的盐，直链或支链较低烷氧基、较低卤代烷氧基、烷氧基烷氧基、烷氧基烷氧基烷氧基、氨基、较低烷基氨基、较低烷基磺酰氨基或较低(烷基)(烷基磺酰基)氨基；和R.sup.5=卤素或较低烷基酯。
• Efficient synthesis of chiral benzofuryl β-amino alcohols via a catalytic asymmetric Henry reaction
  作者：Wei Chen、Zhao-Hui Zhou、Hong-Bin Chen

  DOI：10.1039/c6ob02569b

  日期：——

  Chiral β-amino alcohol ligands were found effective for the copper(II)-catalyzed asymmetric Henry reaction of benzofuran-2-carbaldehydes with nitromethane, which led to the formation of (S)-enriched benzofuryl β-nitro alcohols with satisfactory enantioselectivities (up to 98% ee). Using this catalytic protocol, bioactive (S)-benzofuryl β-amino alcohols could be conveniently prepared in short steps

  手性β氨基醇配体小号被发现有效地用于铜（II）催化苯并呋喃-2- carbaldehydes与硝基甲烷，而导致的（形成的不对称Henry反应小号）富集的苯并呋喃基β硝基醇与对映选择性令人满意（高达98％ee）。使用该催化方案，可以在短时间内方便地制备生物活性（S）-苯并呋喃基β-氨基醇。
• Discovery of a 1-Methyl-3,4-dihydronaphthalene-Based Sphingosine-1-Phosphate (S1P) Receptor Agonist Ceralifimod (ONO-4641). A S1P₁ and S1P₅ Selective Agonist for the Treatment of Autoimmune Diseases
  作者：Haruto Kurata、Kensuke Kusumi、Kazuhiro Otsuki、Ryo Suzuki、Masakuni Kurono、Takaki Komiya、Hiroshi Hagiya、Hirotaka Mizuno、Hiroki Shioya、Takeji Ono、Yuka Takada、Tatsuo Maeda、Norikazu Matsunaga、Tetsu Kondo、Sachiko Tominaga、Ken-ici Nunoya、Hidekazu Kiyoshi、Masaharu Komeno、Shinji Nakade、Hiromu Habashita

  DOI：10.1021/acs.jmedchem.7b00785

  日期：2017.12.14

  lic acid 13n (ceralifimod, ONO-4641), a sphingosine-1-phosphate (S1P) receptor agonist selective for S1P1 and S1P5, is described. While it has been revealed that the modulation of the S1P1 receptor is an effective way to treat autoimmune diseases such as relapsing–remitting multiple sclerosis (RRMS), it was also reported that activation of the S1P3 receptor is implicated in some undesirable effects

  1-（6-[（2-甲氧基-4-丙基苄基）氧基] -1-甲基-3,4-二氢萘-2-基}甲基）氮杂环丁烷-3-羧酸13n（ceralifimod，ONO- （4641），描述了对S1P 1和S1P 5具有选择性的鞘氨醇-1-磷酸（S1P）受体激动剂。尽管已经发现调节S1P 1受体是治疗自身免疫性疾病（例如复发-缓解型多发性硬化症（RRMS））的有效方法，但也有报道称S1P 3受体的激活与某些不良作用有关。我们对命中化合物6进行了结构-活性关系（SAR）研究在亲水性头部区域具有氨基酸部分。在通过诱导构象约束力鉴定具有二氢萘中心核的先导化合物之后，亲脂性尾部区域的优化导致发现13n作为临床候选物，其对S1P 1的选择性比S1P 3高> 30 000倍，并且在小鼠外周淋巴细胞降低（PLL）测试（口服给药24小时后，ED 50 = 0.029 mg / kg）。