3-羟基-4-(羟甲基)苯甲酸 | 74020-82-9

• 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: 3-羟基-4-(羟甲基)苯甲酸
• 英文名称: 3-hydroxy-4-hydroxymethylbenzoic acid
• 英文别名: 3-hydroxy-4-(hydroxymethyl)-benzoic acid；3-hydroxy-4-hydroxymethyl benzoic acid；3-Hydroxy-4-(hydroxymethyl)benzoic acid
• CAS: 74020-82-9
• 化学式: C₈H₈O₄
• 分子量: 168.149
• InChiKey: LUQAZOYFYBTSKU-UHFFFAOYSA-N

物化性质

• 熔点：
  173.5-174.5 °C
• 沸点：
  375.8±12.0 °C(Predicted)
• 密度：
  1.472±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  77.8
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  3-羟基-4-(羟甲基)苯甲酸 生成 ethyl 3-hydroxy-4-(hydroxymethyl) benzoate
  参考文献：
  名称：

  UMEHDZAVA, XAMAO;TAKEHUTI, TOMIO;AOYAGI, TAKAAKI;ISIDZUKA, MASAAKI;MORISI+

  摘要：

  DOI：
• 作为产物：
  描述：

  3-羟基-4-(羟基甲基)-苯甲酸甲酯 在 盐酸 、 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 3-羟基-4-(羟甲基)苯甲酸
  参考文献：
  名称：

  Compound with immunopotentiating activity and production and uses thereof

  摘要：

  产生了一种新的化合物，其一般式为：##STR1##其中R代表氢原子或较低的烷基团，并表现出免疫增强活性。这种新化合物及其药学上可接受的盐和水合物对于动物免疫疗法和治疗包括人在内的免疫性疾病和疾病具有用处。这种新化合物可以通过还原羟基苯二甲酸烷基酯或酯化相应的3-羟基-4-（羟甲基）-苯甲酸来制备。

  公开号：

  US04335250A1

文献信息

• ISOQUINOLONE COMPOUNDS AS SUBTYPE-SELECTIVE AGONISTS FOR MELATONIN RECEPTORS MT1 AND MT2
  申请人：Wong Yung Hou

  公开号：US20100317691A1

  公开（公告）日：2010-12-16

  A method of treating, preventing, or ameliorating a pathological condition associated with a melatonin receptor in a mammal by using a pharmaceutical composition containing a compound of formula (I) as a ligand interacting with the melatonin receptor, R 1 , R 2 , R 3 , R 4 and R 7 are independently H, halo, alkyloxyl, alkyl or hydroxyl, provided that one of R 1 , R 2 , R 3 and R 7 is X—(CH 2 ) n —R 8 ; R 5 is alkyl or arylalkyl; R 6 is H or alkyl; X is a bond, O, S, SO, SO 2 , CO or NH; n= 0 - 10 ; R 8 is alkenyl, substituted or unsubstituted aryl, NR 9 R 10 , or OR 9 ; R 9 is H, substituted or unsubstituted arylmethyl, or alkenyl; and R 10 is H or alkyl.

  一种通过使用含有化合物(I)作为与褪黑激素受体相互作用的配体的药物组合物来治疗、预防或改善与哺乳动物中褪黑激素受体相关的病理状况的方法，其中R1、R2、R3、R4和R7独立地为H、卤素、烷氧基、烷基或羟基，前提是R1、R2、R3和R7中的一个是X—(CH2)n—R8；R5为烷基或芳基烷基；R6为H或烷基；X为键、O、S、SO、SO2、CO或NH；n=0-10；R8为烯烃基、取代或未取代的芳基、NR9R10或OR9；R9为H、取代或未取代的芳基甲基或烯烃基；R10为H或烷基。
• Quantitative determination of forphenicinol and its metabolites in human serum and urine by gas chromatography/mass spectrometry with selected ion monitoring.
  作者：NAOTAKA UCHIYAMA、TERUKAZU TAKANO、SHIZUKO SAITO、HIROAKI MORIKAWA、MASAKATSU OHTAWA

  DOI：10.1248/cpb.34.3290

  日期：——

  A simple and sensitive method for the determination of forphenicinol (L-(3-hydroxy-4-hydroxymethylphenyl)glycine) and its metabolites (M-1-M-5) in human serum and urine has been developed by means of gas chromatography-mass spectrometry with selected ion monitoring.Forphenicinol (FPL) and M-2 (3-hydroxy-4-hydroxymethylbenzylamine) were quantified at the same time as the trimethylsilyl (TMS) derivatives. M-1 (α-(3-hydroxy-4-hydroxymethylphenyl)-α-oxoacetic acid) was methoximated, and then analyzed simultaneously with M-3 (3-hydroxy-4-hydroxymethylbenzoic acid) and M-4 (hydroxyterephthalic acid) after trimethylsilylation. On the other hand, M-5 (L-N-acetyl(3-hydroxy-4-hydroxymethylphenyl)glycine) was hydrolyzed enzymatically with acylase to convert it into FPL and determined as the TMS derivative.In serum, the calibration range for FPL was 0.02-5 μg/ml. As for urine, the calibration curves were linear in the ranges of 0.04-10 μg/ml for FPL, 0.1-10 μg/ml for M-1, M-3, M-4, and M-5, and 0.4-100 μg/ml for M-2.The metabolic fate of FPL in man was investigated after a single oral dose (50 mg) of FPL to each of five healthy volunteers. In the serum, unchanged FPL was found but no metabolites were detected. The serum FPL levels were followed and analyzed pharmacokinetically. In the urine, unchanged FPL and its five metabolites (M-1-M-5) were detected and quantified; M-2 and M-5 were the major urinary metabolites.

  通过气相色谱-质谱法，结合选定的离子监测，已经开发出一种简单而灵敏的方法，用于测定人血清和尿液中的福芬那醇（L-(3-羟基-4-羟甲基苯基)甘氨酸）及其代谢产物（M-1-M-5）。福芬那醇（FPL）和M-2（3-羟基-4-羟甲基苄胺）与三甲基硅烷（TMS）衍生物同时定量。M-1（α-(3-羟基-4-羟甲基苯基)-α-氧代乙酸）被甲氧基化，然后与M-3（3-羟基-4-羟甲基苯甲酸）和M-4（羟基对苯二甲酸）一起在三甲基硅烷化后同时分析。另一方面，M-5（L-N-乙酰基(3-羟基-4-羟甲基苯基)甘氨酸）被酰化酶水解，转化为FPL，并作为TMS衍生物测定。在血清中，FPL的校准范围为0.02-5微克/毫升。在尿液中，FPL的校准曲线在0.04-10微克/毫升范围内呈线性，M-1、M-3、M-4
• BROMODOMAIN LIGANDS CAPABLE OF DIMERIZING IN AN AQUEOUS SOLUTION, AND METHODS OF USING SAME
  申请人：Coferon, Inc.

  公开号：US20140243286A1

  公开（公告）日：2014-08-28

  Described herein are monomers capable of forming a biologically useful multimer when in contact with one, two, three or more other monomers in an aqueous media. In one aspect, such monomers may be capable of binding to another monomer in an aqueous media (e.g. in vivo) to form a multimer (e.g. a dimer). Contemplated monomers may include a ligand moiety, a linker element, and a connector element that joins the ligand moiety and the linker element. In an aqueous media, such contemplated monomers may join together via each linker element and may thus be capable of modulating one or more biomolecules substantially simultaneously, e.g., modulate two or more binding domains on a protein or on different proteins.

  本文介绍了一种单体，当在水介质中与一个、两个、三个或更多其他单体接触时，能够形成生物上有用的多聚体。在其中一方面，这种单体可以在水介质中（例如在体内）与另一个单体结合形成多聚体（例如二聚体）。考虑到的单体可能包括配体基团、连接元素和连接配体基团和连接元素的连接元素。在水介质中，这些考虑到的单体可以通过每个连接元素连接在一起，因此可以同时调节一个或多个生物分子，例如调节蛋白质或不同蛋白质上的两个或更多结合结构域。
• Structural Requirements for Factor Xa Inhibition by 3-Oxybenzamides with Neutral P1 Substituents:  Combining X-ray Crystallography, 3D-QSAR, and Tailored Scoring Functions
  作者：Hans Matter、David W. Will、Marc Nazaré,、Herman Schreuder、Volker Laux、Volkmar Wehner

  DOI：10.1021/jm049187l

  日期：2005.5.1

  The design, synthesis, and structure-activity relationship of 3-oxybenzamides as potent inhibitors of the coagulation protease factor Xa are described on the basis of X-ray structures, privileged structure motifs, and SAR information. A total of six X-ray structures of fXa/inhibitor complexes led us to identify the major protein-ligand interactions. The binding mode is characterized by a lipophilic dichlorophenyl substituent interacting with Tyr228 in the protease S1 pocket, while polar parts are accommodated in S4. This alignment in combination with docking allowed derivation of 3D-QSAR models and tailored scoring functions to rationalize biological affinity and provide guidelines for optimization. The resulting models showed good correlation coefficients and predictions of external test sets. Furthermore, they correspond to binding site topologies in terms of steric, electrostatic, and hydrophobic complementarity. Two approaches to derive tailored scoring functions combining binding site and ligand information led to predictive models with acceptable predictions of the external set. Good correlations to experimental affinities were obtained for both AFMoC (adaptation of fields for molecular comparison) and the novel TScore function. The SAR information from 3D-QSAR and tailored scoring functions agrees with all experimental data and provides guidelines and reasonable activity estimations for novel fXa inhibitors.
• UMEHDZAVA, XAMAO;TAKEHUTI, TOMIO;AOYAGI, TANAAKI;ISIDZUKA, MASAAKI;MARISI+
  作者：UMEHDZAVA, XAMAO、TAKEHUTI, TOMIO、AOYAGI, TANAAKI、ISIDZUKA, MASAAKI、MARISI+

  DOI：——

  日期：——