3,4-二氯苯酚钠 | 39975-26-3

• 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: 3,4-二氯苯酚钠
• 英文名称: sodium 3,4-dichlorophenoxide
• 英文别名: 3,4-dichloro-phenol; sodium salt；sodium 3,4-dichlorophenolate；3,4-dichlorophenol sodium salt；Natrium-(3.4-dichlor-phenolat)；sodium;3,4-dichlorophenolate
• CAS: 39975-26-3
• 化学式: C₆H₃Cl₂O*Na
• 分子量: 184.985
• InChiKey: ZLUZHXGLNFCZPR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.93
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  23.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3,4-二氯苯酚钠 在 乙醇 作用下， 生成 (R)-2-methyl-2-(3,4-dichlorophenoxy)acetic acid
  参考文献：
  名称：

  Matell, Arkiv foer Kemi, 1952, vol. 4, p. 473,476

  摘要：

  DOI：
• 作为产物：
  描述：

  3,4-Dichlorophenyl sulfate 在 alkaline phosphatase 作用下， 以 various solvent(s) 为溶剂， 生成 3,4-二氯苯酚钠
  参考文献：
  名称：

  Do Electrostatic Interactions with Positively Charged Active Site Groups Tighten the Transition State for Enzymatic Phosphoryl Transfer?

  摘要：

  The effect of electrostatic interactions on the transition-state character for enzymatic phosphoryl transfer has been a subject of much debate. In this work, we investigate the transition state for alkaline phosphatase (AP) using linear free-energy relationships (LIFERs). We determined k(cat)/K-M for a series of aryl sulfate ester monoanions to obtain the Bronsted coefficient, beta(lg)., and compared the value to that obtained previously for a series of aryl phosphorothioate ester dianion substrates. Despite the difference in substrate charge, the observed Bronsted coefficients for AP-catalyzed aryl sulfate and aryl phosphorothioate hydrolysis (-0.76 +/- 0.14 and -0.77 +/- 0.10, respectively) are strikingly similar, with steric effects being responsible for the uncertainties in these values. Aryl sulfates and aryl phosphates react via similar loose transition states in solution. These observations suggest an apparent equivalency of the transition states for phosphorothioate and sulfate hydrolysis reactions at the AP active site and, thus, negligible effects of active site electrostatic interactions on charge distribution in the transition state.

  DOI：

  10.1021/ja0480421

文献信息

• Studies on hypolipidemic agents. I. 3-Benzoylglycidic acid derivatives.
  作者：KAZUYUKI TOMISAWA、KAZUYA KAMEO、MASAMI GOI、KAORU SOTA

  DOI：10.1248/cpb.32.3066

  日期：——

  3-Benzoylglycidic acid derivatives were prepared and tested for hypolipidemic properties in normal rats. A structure-activity relationship study showed that trans-3-(phenoxybenzoyl)-glycidic acids have hypolipidemic activity. Among these compounds, trans-3-[4-(4-chlorophenoxy) benzoyl] glycidic acid (38) and trans-3-[4-(4-bromophenoxy) benzoyl] glycidic acid (39) possessed very potent activities.

  3-苯甲酰基甘油酸衍生物被制备并测试了其在正常大鼠中的降脂性能。结构-活性关系研究表明，反式-3-(苯氧基苯甲酰基)-甘油酸具有降脂活性。在这些化合物中，反式-3-[4-(4-氯苯氧基)苯甲酰基]甘油酸（38）和反式-3-[4-(4-溴苯氧基)苯甲酰基]甘油酸（39）具有非常强的活性。
• The α-Effect in Benzyl Transfers from Benzylphenylmethyl Sulfonium Salts to <i>N</i>-Methylbenzohydroxamate Anions
  作者：K. R. Fountain、Darlene B. Tad-y、Timothy W. Paul、Mikhail V. Golynskiy

  DOI：10.1021/jo981902+

  日期：1999.9.1

  occurrence of the alpha-effect in group transfers from phenyldialkyl sulfonium ions where one alkyl group is benzyl allows an assay of the effect of changing the nature of the C atom being transferred. The size of the alpha-effect responds to increasing electron demand, as methyl transfers do. Quantitative relationships between the size of the alpha-effect are established from both the nucleophilic side and

  对从一个烷基为苄基的苯基二烷基sulf离子进行的基团转移中α效应的发生的研究，可以测定改变被转移的C原子的性质的影响。就像甲基转移一样，α效应的大小响应于电子需求的增加。从S（N）2过渡态的亲核侧和离去基团侧都建立了α效应的大小之间的定量关系。
• Substituted (2-phenoxyphenyl)acetic acids with antiinflammatory activity. 1
  作者：David C. Atkinson、Keith E. Godfrey、Bernard Meek、John F. Saville、Michael R. Stillings

  DOI：10.1021/jm00364a004

  日期：1983.10

  The synthesis and antiinflammatory activity of a series of substituted (2-phenoxyphenyl)acetic acids are described. Initial screening in the adjuvant arthritis test showed that halogen substitution in the phenoxy ring enhanced activity considerably. Ulcerogenic potential, as measured by the minimum ulcerogenic dose (MUD), was low in almost all the acids tested. [2-(2,4-Dichlorophenoxy)phenyl]acetic

  描述了一系列取代的（2-苯氧基苯基）乙酸的合成和抗炎活性。在佐剂关节炎试验中的初步筛选显示苯氧基环中的卤素取代大大增强了活性。用最小致溃疡剂量（MUD）衡量的致溃疡潜力在几乎所有测试的酸中均很低。[2-（2,4-二氯苯氧基）苯基]乙酸具有最有利的效价和低毒性，包括致溃疡性，该化合物现已用于治疗。
• Synthesis and Anti-Inflammatory Evaluation of 3-Methylthio-1,2,4-Triazines, 3-Alkoxy-1,2,4-Triazines, and 3-Aryloxy-1,2,4-Triazines
  作者：William P. Heilman、R.D. Heilman、James A. Scozzie、R.J. Wayner、James M. Gullo、Zaven S. Ariyan

  DOI：10.1002/jps.2600690310

  日期：1980.3

  the 25 compounds were selected for dose-response evaluation in the carrageenan assay based on their relative toxicity and anti-inflammatory activity. Neurotoxicity of the 13 triazines was estimated by determination of NTD50 values in mice. Five of the 13 compounds tested in the dose-response assay were active in terms of anti-inflammatory efficacy (ED50 values) and lack of overt neurotoxicity (NTD50 values)

  为了开发无胃肠道并发症的非酸性，非甾体类抗炎药，合成了一系列不对称三嗪，并在角叉菜胶诱导的踏板水肿试验中评估了抗炎功效。通过确定小鼠的LD50近似值来估计毒性。25种化合物的活性可与标准消炎痛相媲美。根据角叉菜胶的相对毒性和抗炎活性，从25种化合物中选择13种进行剂量反应评估。通过测定小鼠中的NTD50值来评估13种三嗪的神经毒性。与消炎痛相比，在剂量反应试验中测试的13种化合物中，有5种具有抗炎功效（ED50值）且没有明显的神经毒性（NTD50值）。为了确定这五种发展型三嗪对慢性炎症的作用，在佐剂诱导的多关节炎试验中对其进行了评估。在该试验中，在减少佐剂诱导的炎症方面，可与消炎痛相媲美。
• Aminodesoxy-1.4;3.6-dianhydrohexitol nitrates and pharmaceutical
  申请人：Firma Willmar Schwabe

  公开号：US04363805A1

  公开（公告）日：1982-12-14

  Aminodesoxy-1.4;3.6-dianhydrohexitol nitrates of the general formula I, ##STR1## wherein R.sup.1 and R.sup.2 possess the meanings given in claim 1, as well as their pharmacologically acceptable acid-addition salts; processes for the preparation of said compounds, and pharmaceutical compositions containing at least one of said compounds.

  一般式I的氨基去氧-1.4;3.6-二羟基环己醇硝酸酯，其中R.sup.1和R.sup.2具有权利要求1中给出的含义，以及它们的药理学上可接受的酸盐；制备上述化合物的方法，以及含有至少一种上述化合物的药物组合物。