3-hydroxy-4-(p-methylphenyl)butanoic acid | 1226149-52-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-hydroxy-4-(p-methylphenyl)butanoic acid
• 英文别名: β-hydroxy-γ-(4-tolyl)butyric acid；3-Hydroxy-4-(4-methylphenyl)butanoic acid
• CAS: 1226149-52-5
• 化学式: C₁₁H₁₄O₃
• 分子量: 194.23
• InChiKey: NJWDYCZSAFKLBC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

文献信息

• Process for producing optically active 3-halogenocarboxylic acid ester and 3-azidocarboxylic acid ester
  申请人：——

  公开号：US20030225301A1

  公开（公告）日：2003-12-04

  A process for producing an optically active 3-azide-carboxylic acid ester by reacting an optically active 3-hydroxycarboxylic acid ester and a thionyl halide in the presence of a basic substance in an organic solvent to produce an optically active 3-halogenocarboxylic acid ester which is then reacted with an azide salt represented by the formula: MN 3 (wherein M is an alkaline metal) in water or a mixture of water and a water soluble organic solvent.

  通过在有机溶剂中，在碱性物质存在下，将光学活性的3-羟基羧酸酯和硫酰卤在一起反应，产生光学活性的3-卤代羧酸酯，然后将其与由公式表示的偶氮盐（其中M是碱性金属）在水或水和水溶性有机溶剂的混合物中反应，从而生产光学活性的3-偶氮基羧酸酯的方法。
• SMALL MOLECULE DYE FOR MOLECULAR IMAGING AND PHOTOTHERMAL THERAPY
  申请人：The Board of Trustees of the Leland Stanford Junior University

  公开号：US20160244614A1

  公开（公告）日：2016-08-25

  Disclosed is a small molecule dye for use in imaging in the near-infrared window, namely between 1000 nm-1700 nm wavelength. The present dyes are also useful for photoacoustic imaging and photothermal therapy. The dyes have a structure of a D-A-D (donor-acceptor-donor) fluorescent compound core and side chains rendering the compounds water soluble and easily conjugated to hydrophilic polymers and/or targeting ligands. Further disclosed is compound, CH1055 that can be PEGylated, conjugated to a targeting ligand, or conjugated to taurine. Key steps utilized to assemble the core structure of the target included a cross-Suzuki coupling reaction, iron reduction and N-thionylaniline induced ring closure. Four carboxylic acid groups were introduced into the donor-acceptor-donor (D-A-D) type fluorescent compound to impart a certain aqueous solubility and to allow facile conjugation to targeting ligands.

  本文披露了一种用于近红外窗口成像的小分子染料，即在1000纳米至1700纳米波长范围内。这些染料还可用于光声成像和光热疗法。这些染料具有D-A-D（给体-受体-给体）荧光化合物核心和侧链的结构，使化合物具有水溶性，并可轻松与亲水性聚合物和/或靶向配体结合。此外，还披露了一种化合物CH1055，可以进行PEG化，与靶向配体结合，或与牛磺酸结合。用于组装目标核心结构的关键步骤包括交叉Suzuki偶联反应、铁还原和N-硫代苯胺诱导的环闭合。在给体-受体-给体（D-A-D）类型荧光化合物中引入了四个羧基，以赋予一定的水溶性，并允许与靶向配体轻松结合。
• Process for producing optically active 3-halogenocarboxylic acid esters and 3-azide-carboxylic acid esters
  申请人：Takasago International Corporation

  公开号：EP1344763A1

  公开（公告）日：2003-09-17

  A process for producing an optically active 3-azide-carboxylic acid ester by reacting an optically active 3-hydroxycarboxylic acid ester and a thionyl halide in the presence of a basic substance in an organic solvent to produce an optically active 3-halogenocarboxylic acid ester which is then reacted with an azide salt represented by the formula: MN3 (wherein M is an alkaline metal) in water or a mixture of water and a water soluble organic solvent.

  一种生产光学活性 3-叠氮羧酸酯的工艺，在有机溶剂中，在碱性物质存在下，使光学活性 3-羟基羧酸酯和硫酰基卤反应，生成光学活性 3-卤代羧酸酯，然后使其与式 MN3（其中 M 为碱金属）代表的叠氮盐反应：MN3（其中 M 为碱金属）在水或水与水溶性有机溶剂的混合物中反应。
• Small molecule dye for molecular imaging and photothermal therapy
  申请人：The Board of Trustees of the Leland Stanford Junior University

  公开号：US10894121B2

  公开（公告）日：2021-01-19

  Disclosed is a small molecule dye for use in imaging in the near-infrared window, namely between 1000 nm-1700 nm wavelength. The present dyes are also useful for photoacoustic imaging and photothermal therapy. The dyes have a structure of a D-A-D (donor-acceptor-donor) fluorescent compound core and side chains rendering the compounds water soluble and easily conjugated to hydrophilic polymers and/or targeting ligands. Further disclosed is compound, CH1055 that can be PEGylated, conjugated to a targeting ligand, or conjugated to taurine. Key steps utilized to assemble the core structure of the target included a cross-Suzuki coupling reaction, iron reduction and N-thionylaniline induced ring closure. Four carboxylic acid groups were introduced into the donor-acceptor-donor (D-A-D) type fluorescent compound to impart a certain aqueous solubility and to allow facile conjugation to targeting ligands.

  本发明公开了一种用于近红外窗口成像的小分子染料，即波长在 1000 nm-1700 nm 之间的染料。本染料还可用于光声成像和光热治疗。这些染料具有 D-A-D（供体-受体-供体）荧光化合物核心和侧链结构，使化合物具有水溶性，易于与亲水性聚合物和/或靶向配体共轭。进一步公开的化合物 CH1055 可与 PEG 化合物、靶向配体共轭或与牛磺酸共轭。组装目标物核心结构的关键步骤包括交叉铃木偶联反应、铁还原和 N-硫代苯胺诱导的闭环。在供体-受体-供体（D-A-D）型荧光化合物中引入了四个羧酸基团，以赋予其一定的水溶性，并便于与靶向配体共轭。
• US3966801A
  申请人：——

  公开号：US3966801A

  公开（公告）日：1976-06-29