5-叔丁基-3-溴水杨醛 | 119646-68-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 5-叔丁基-3-溴水杨醛
• 中文别名: 3-溴-5-叔丁基-2-羟基苯甲醛；3-溴-5-叔丁基水杨醛
• 英文名称: 3-bromo-5-tert-butyl-2-hydroxy-benzaldehyde
• 英文别名: 3-bromo-5-tert-butylsalicylaldehyde；5-tert-butyl-3-bromo-2-hydroxybenzaldehyde；2-hydroxy-3-bromo-5-(1,1-dimethylethyl)benzaldehyde；3-Bromo-5-tert-butyl-2-hydroxybenzaldehyde
• CAS: 119646-68-3
• 化学式: C₁₁H₁₃BrO₂
• 分子量: 257.127
• InChiKey: TUTMRJRVZVXKAM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2913000090

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  5-叔丁基-2-羟基苯甲醛	2-hydroxy-5-t-butylbenzaldehyde	2725-53-3	C11H14O2	178.231
  2-溴-4-叔丁基苯酚	2-bromo-4-tert-butylphenol	2198-66-5	C10H13BrO	229.117

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	3-bromo-5-(tert-butyl)-2-(methoxymethoxy)benzaldehyde	1609655-06-2	C13H17BrO3	301.18
  ——	3-bromo-5-tert-butyl-2-[(2-methoxyethoxy)methoxy]benzaldehyde	1541198-49-5	C15H21BrO4	345.233
  ——	2-benzyloxy-3-bromo-5-tert-butyl-benzaldehyde	1206776-91-1	C18H19BrO2	347.252
  ——	2-bromo-4-tert-butyl-6-(hydroxymethyl)phenol	2599-63-5	C11H15BrO2	259.143
  ——	5-tert-butyl-2-hydroxy-3-methoxybenzaldehyde	85943-68-6	C12H16O3	208.257
  ——	2-Bromo-4-tert-butyl-6-(1-hydroxy-3-phenylprop-2-ynyl)phenol	1262020-29-0	C19H19BrO2	359.263

反应信息

• 作为反应物：
  描述：

  5-叔丁基-3-溴水杨醛 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 以92%的产率得到2-bromo-4-tert-butyl-6-(hydroxymethyl)phenol
  参考文献：
  名称：

  Studies on Enzyme-Cleavable Dialkoxymethyl-cycloSaligenyl-2′,3′-dideoxy-2′,3′-didehydrothymidine Monophosphates

  摘要：

  Recently we reported on conceptually new enzymatically activated cycloSal-pronucleotides. Now, we developed this concept further with new compounds of this type. The basic idea is fast intracellular cleavage of a functionalized group at the cycloSal residue that results in a rapid delivery of the nucleotide and thus an intracellular enrichment of the nucleotide. The introduction of a higher alkylated acylal group, the di-iso-butyryloxymethyl group, to the aromatic ring led to the expected higher stability of these prodrugs against enzymatic cleavage but also entailed surprisingly a decrease in hydrolysis stabilities and solubility problems. For some compounds, a separation of the two diastereomeric forms (R-P, or S-P) was achieved. By X-ray structure analysis, the absolute configuration at the P-atom was assigned. For all separated diastereomers the (S-P) form showed better antiviral activity than the (R-P) form.

  DOI：

  10.1021/jm800853p
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 二硫化碳 、 溴 作用下， 生成 5-叔丁基-3-溴水杨醛
  参考文献：
  名称：

  Dains; Rothrock, American Chemical Journal, 1894, vol. 16, p. 635

  摘要：

  DOI：

文献信息

• [EN] ALPHAvBETA1 INTEGRIN ANTAGONISTS<br/>[FR] ANTAGONISTES DE L'INTÉGRINE ALPHAVBETA1
  申请人：UNIV SAINT LOUIS

  公开号：WO2020009889A1

  公开（公告）日：2020-01-09

  The present disclosure provides pharmaceutical agents, including those of the formula: (I) wherein the variables are defined herein. Also provided are pharmaceutical compositions, kits and articles of manufacture comprising such pharmaceutical agents. Methods of using the pharmaceutical agents are also provided. The compounds may be used for the inhibition or antagonism of integrins ανβ1 and/or α5β1. In some embodiments, the compounds provided herein exhibit reduced inhibitory or antagonistic activity of integrins ανβ3, ανβ5, ανβ6, ανβ8, and/or αIIbβ3.

  本公开提供药物制剂，包括公式(I)中的那些药物制剂；其中变量如本文所述定义。还提供了包含这种药物制剂的药物组合物、试剂盒和制造品。还提供了使用药物制剂的方法。这些化合物可用于抑制或拮抗整合素ανβ1和/或α5β1。在某些实施例中，本公开提供的化合物对整合素ανβ3、ανβ5、ανβ6、ανβ8和/或αIIbβ3的抑制或拮抗活性降低。
• [EN] BETA AMINO ACID DERIVATIVES AS INTEGRIN ANTAGONISTS<br/>[FR] DÉRIVÉS D'ACIDES BÊTA AMINÉS EN TANT QU'ANTAGONISTES D'INTÉGRINE
  申请人：UNIV SAINT LOUIS

  公开号：WO2014015054A1

  公开（公告）日：2014-01-23

  Disclosed herein are novel pharmaceutical agents which are useful as integrin receptor antagonists that mediate the pathologic processes of angiogenesis and fibrosis and as such are useful in pharmaceutical compositions and in methods for treating conditions mediated by these integrins by inhibiting or antagonizing these integrins. The novel pharmaceutical agents include those of the formula: wherein the variables are defined herein. Also provided are pharmaceutical compositions, kits and articles of manufacture comprising such pharmaceutical agents. Methods and intermediates useful for making the pharmaceutical agents and methods of using the pharmaceutical agents are also provided.

  本发明公开了新型的药物制剂，这些药物制剂作为整合素受体的拮抗剂，能够介导血管生成和纤维化的病理过程，因此可用于药物组合物中，以及在通过抑制或拮抗这些整合素来治疗由这些整合素介导的疾病的方法中。这些新型的药物制剂包括以下公式的那些：其中变量定义如下。还提供了包含此类药物制剂的药物组合物、试剂盒和制造品。此外，还提供了用于制造药物制剂的方法和中间体，以及使用药物制剂的方法。
• INHIBITORS OF STEAROYL-COA DESATURASE
  申请人：Gillespie Paul

  公开号：US20090149466A1

  公开（公告）日：2009-06-11

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, obesity.

  提供以下式(I)化合物： 以及药用可接受的盐，其中取代基如说明书中所披露。这些化合物以及包含它们的药物组合物可用于治疗诸如肥胖等疾病。
• HETEROARYL DERIVATIVES AND USES THEREOF
  申请人：Jacobus Pharmaceutical Company, Inc.

  公开号：US20140135320A1

  公开（公告）日：2014-05-15

  The present invention relates to antimalarial compounds and their use against protozoa of the genus Plasmodium , including drug-resistant Plasmodia strains. This invention further relates to compositions containing such compounds and a process for making the compounds.

  本发明涉及抗疟疾化合物及其用于对抗疟原虫属Plasmodium的使用，包括对抗药物耐药Plasmodia菌株的使用。本发明还涉及含有这种化合物的组合物以及制备这些化合物的方法。
• Aryl Derivatives And Uses Thereof
  申请人：Jacobus Pharmaceutical Company, Inc

  公开号：US20140135360A1

  公开（公告）日：2014-05-15

  The present invention relates to antimalarial compounds and their use against protozoa of the genus Plasmodium , including drug-resistant Plasmodia strains. This invention further relates to compositions containing such compounds and a process for making the compounds.

  本发明涉及抗疟疾化合物及其用于对抗疟原虫属Plasmodium，包括耐药性Plasmodia菌株的用途。本发明还涉及含有这种化合物的组合物以及制备这些化合物的方法。

表征谱图