2-氯-3,4-羟基苯甲酸 | 87932-50-1

• 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: 2-氯-3,4-羟基苯甲酸
• 英文名称: 2-chloro-3,4-dihydroxybenzoic acid
• CAS: 87932-50-1
• 化学式: C₇H₅ClO₄
• 分子量: 188.567
• InChiKey: IEKVQMDBVWMVMB-UHFFFAOYSA-N

物化性质

• 熔点：
  216-217 °C
• 沸点：
  385.5±42.0 °C(Predicted)
• 密度：
  1.702±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 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：

  2-氯-3,4-羟基苯甲酸 在 氯化亚砜 、 硫酸 作用下， 反应 2.33h， 生成 2-chloro-3,4-diacetoxybenzoyl chloride
  参考文献：
  名称：

  Pharmacokinetics of catechol cephalosporins. The effect of incorporating substituents into the catechol moiety on pharmacokinetics in a marmoset model

  摘要：

  Two series of cephalosporins A and B have been synthesized, bearing at C-3' catechols substituted with various electron withdrawing groups (Y) and differing links (X), and were evaluated for their in vitro antibacterial activity and their pharmacokinetics in marmosets. Compounds in series A, bearing an isobutyric oxime substituent, proved to be highly active against Gram-negative organisms and were especially noteworthy for showing long elimination phase (beta) half-lives in marmosets. It was established that introduction of electron withdrawing substituents greatly increased the beta-half-lives of compounds (5, X = NHCO, Y = H, t1/2 = 1.25 h, AUC = 27 mg/h per L; 11, X = NHCO, Y = 5-Cl, t1/2, = 4.5 h, AUC = 638 mg/h per L) and that the nature of the link also influenced t1/2, the highest values being obtained when X = NHCO and OCO. Acidities (pK(a) values) of the substituted catechols were measured, and relationships between the acidities and half-lives were evaluated. Thus it was established that the more acidic catechols gave the longest half-lives (12, X = NHCO, Y = 2,5-Cl2, t1/2 = 8.2 h, AUC = 461 mg/h per L). Further elaboration of the catechol to bicyclic systems maintained good pharmacokinetics when the pK(a) was sufficiently acidic.

  DOI：

  10.1021/jm00092a015
• 作为产物：
  描述：

  2-氯-3,4-二甲氧基苯甲酸 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 反应 3.17h， 生成 2-氯-3,4-羟基苯甲酸
  参考文献：
  名称：

  [EN] CARBAPENEM COMPOUNDS AND COMPOSITIONS FOR THE TREATMENT OF BACTERIAL INFECTIONS
  [FR] COMPOSÉS DE CARBAPENEM ET COMPOSITIONS POUR LE TRAITEMENT D'INFECTIONS BACTÉRIENNES

  摘要：

  本发明提供了碳青霉烯化合物和制药组合物，用于治疗细菌感染，包括耐药或多重耐药细菌感染，并提供使用此类化合物和/或组合物治疗此类感染的方法。本发明包括向需要此类治疗的宿主施用有效量的碳青霉烯化合物或其盐和/或前药。

  公开号：

  WO2018227178A1

文献信息

• Electrophilicity and nucleophilicity of commonly used aldehydes
  作者：Sanjay Pratihar

  DOI：10.1039/c4ob00555d

  日期：——

  The present approach for determining the electrophilicity (E) and nucleophilicity (N) of aldehydes includes a kinetic study of KMNO4 oxidation and NaBH4 reduction of aldehydes. A transition state analysis of the KMNO4 promoted aldehyde oxidation reaction has been performed, which shows a very good correlation with experimental results. The validity of the experimental method has been tested using the experimental activation parameters of the two reactions. The utility of the present approach is further demonstrated by the theoretical versus experimental relationship, which provides easy access to E and N values for various aldehydes and offers an at-a-glance assessment of the chemical reactivity of aldehydes in various reactions.

  目前用于确定醛类电亲和性(E)和核亲和性(N)的方法包括对KMNO4氧化和NaBH4还原醛类的动力学研究。对KMNO4促进的醛氧化反应的过渡态分析表明，其与实验结果具有非常好的相关性。通过两种反应的实验活化参数验证了实验方法的有效性。通过理论与实验关系的进一步证明，该方法为各种醛类提供了便捷获取E和N值的途径，并能直观评估醛类在不同反应中的化学反应性。
• Piperaziniocephalosporins
  申请人：Shionogi & Co., Ltd.

  公开号：US05143910A1

  公开（公告）日：1992-09-01

  Antibacterial hydroxyarylpiperazinocephalosporins of the formula: ##STR1## wherein R.sup.1 is amino or acylamino; R.sup.2 is H or methoxy; R.sup.3 is alkyl; R.sup.4 is --(P--C--Q).sub.n --, where P and Q each are H, alkyl or OH, or P and Q combine to form oxo, and n is 0 or 4; R.sup.5 is substituted or unsubstituted hydroxyaryl; R.sup.6 has a negative charge and is COO, or an anion in combination with an optionally protected carboxy; and X is O, S or S.fwdarw.O; an antibacterial preparation containing the same; a method for killing bacteria and preventing or treating bacterial infection by using the same; and syntheses of the cephalosporins are provided.

  公式为：##STR1##其中R.sup.1为氨基或酰氨基；R.sup.2为H或甲氧基；R.sup.3为烷基；R.sup.4为--(P--C--Q).sub.n --，其中P和Q分别为H、烷基或OH，或P和Q结合形成氧化物，n为0或4；R.sup.5为取代或未取代的羟基芳基；R.sup.6带有负电荷，为COO，或与可选择保护的羧基结合的阴离子；X为O、S或S.fwdarw.O；包含相同成分的抗菌制剂；通过使用相同的方法杀灭细菌并预防或治疗细菌感染；提供头孢菌素的合成方法。
• [EN] CARBAPENEM COMPOUNDS AND COMPOSITIONS FOR THE TREATMENT OF BACTERIAL INFECTIONS<br/>[FR] COMPOSÉS DE CARBAPENEM ET COMPOSITIONS POUR LE TRAITEMENT D'INFECTIONS BACTÉRIENNES
  申请人：FOB SYNTHESIS INC

  公开号：WO2018227178A1

  公开（公告）日：2018-12-13

  The present invention provides carbapenem compounds and pharmaceutical compositions useful in the treatment of bacterial infections, including drug resistant or multiple-drug resistant bacterial infections, and methods for treating such infections using such compounds and/or compositions. The invention includes administering an effective amount of a carbapenem compound or salt and/or prodrug thereof to a host in need of such a treatment.

  本发明提供了碳青霉烯化合物和制药组合物，用于治疗细菌感染，包括耐药或多重耐药细菌感染，并提供使用此类化合物和/或组合物治疗此类感染的方法。本发明包括向需要此类治疗的宿主施用有效量的碳青霉烯化合物或其盐和/或前药。
• Urea inhibitors of MAP kinases
  申请人：Michelotti Luis Enrique

  公开号：US20060167247A1

  公开（公告）日：2006-07-27

  The present invention is directed to a compound having the formula wherein R 1 , R 2 , G, and Q are defined herein. The compounds of the present invention are useful as inhibitors of protein kinases such as MAP kinases, in particular p38 kinases. The present invention is also directed to compositions comprising a compound according to the above formula. The compounds and compositions described herein are useful for treating and preventing an inflammatory condition or disease. The present invention is also directed to a method of treating or preventing a protein kinase-mediated condition.

  本发明涉及一种化合物，其具有以下式子：其中R1、R2、G和Q在此处定义。本发明的化合物可用作蛋白激酶的抑制剂，例如MAP激酶，特别是p38激酶。本发明还涉及包含上述式子化合物的组合物。本发明所描述的化合物和组合物可用于治疗和预防炎症状况或疾病。本发明还涉及一种治疗或预防蛋白激酶介导病症的方法。
• Carbapenem compounds and compositions for the treatment of bacterial infections
  申请人：FOB Synthesis, Inc.

  公开号：US10933051B2

  公开（公告）日：2021-03-02

  The present invention provides carbapenem compounds and pharmaceutical compositions useful in the treatment of bacterial infections, including drug resistant or multiple-drug resistant bacterial infections, and methods for treating such infections using such compounds and/or compositions. The invention includes administering an effective amount of a carbapenem compound or salt and/or prodrug thereof to a host in need of such a treatment.

  本发明提供了用于治疗细菌感染（包括耐药性或多重耐药性细菌感染）的碳青霉烯类化合物和药物组合物，以及使用此类化合物和/或组合物治疗此类感染的方法。本发明包括向需要治疗的宿主施用有效量的碳青霉烯类化合物或其盐和/或原药。