5,6-dichloronicotinic acid isopropyl ester | 211122-50-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 5,6-dichloronicotinic acid isopropyl ester
• 英文别名: isopropyl 5,6-dichloronicotinate；5,6-dichloro nicotinic acid isopropyl ester；propan-2-yl 5,6-dichloropyridine-3-carboxylate
• CAS: 211122-50-8
• 化学式: C₉H₉Cl₂NO₂
• mdl: MFCD18839836
• 分子量: 234.082
• InChiKey: MBTLKQDHIVTNAN-UHFFFAOYSA-N

物化性质

• 沸点：
  290.5±35.0 °C(Predicted)
• 密度：
  1.316±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  39.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5,6-dichloronicotinic acid isopropyl ester 在 N-甲基吡咯烷酮 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 iron(III)-acetylacetonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙醚 、 甲苯 为溶剂， 反应 37.0h， 生成
  参考文献：
  名称：

  Novel S1P₁ Receptor Agonists − Part 3: From Thiophenes to Pyridines

  摘要：

  In preceding communications we summarized our medicinal chemistry efforts leading to the identification of potent, selective, and orally active S1P(1) agonists such as the thiophene derivative 1. As a continuation of these efforts, we replaced the thiophene in 1 by a 2-, 3-, or 4-pyridine and obtained less lipophilic, potent, and selective S1P(1) agonists (e.g., 2) efficiently reducing blood lymphocyte count in the rat. Structural features influencing the compounds' receptor affinity profile and pharmacokinetics are discussed. In addition, the ability to penetrate brain tissue has been studied for several compounds. As a typical example for these pyridine based S1P(1) agonists, compound 53 showed EC50 values of 0.6 and 352 nM for the S1P(1), and S1P(3) receptor, respectively, displayed favorable PK properties, and penetrated well into brain tissue. In the rat, compound 53 maximally reduced the blood lymphocyte count for at least 24 h after oral dosing of 3 mg/kg.

  DOI：

  10.1021/jm4014696
• 作为产物：
  描述：

  5,6-二氯烟酸 、 异丙醇 在 1,4-二氧六环 、 crude product 、 ethyl acetate heptane 作用下， 以 硫酸 为溶剂， 反应 16.0h， 以to give 5,6-dichloro nicotinic acid isopropyl ester (9.29 g) as a pale beige oil的产率得到5,6-dichloronicotinic acid isopropyl ester
  参考文献：
  名称：

  PYRIDINE COMPOUNDS

  摘要：

  该发明涉及吡啶化合物，其制备和用作药物活性化合物。这些化合物特别作为免疫调节剂。

  公开号：

  US20110028448A1

文献信息

• PYRIDINE DERIVATIVES AS S1P1/EDG1 RECEPTOR MODULATORS
  申请人：Bolli Martin

  公开号：US20110212998A1

  公开（公告）日：2011-09-01

  The invention relates to novel pyridine derivatives of formula (D, their preparation and their use as pharmaceutically active compounds. Said compounds particularly act as immunomodulating agents. Formula (I) wherein A represents and the other substituents are as defined in the claims.

  本发明涉及式（D）的新吡啶衍生物、它们的制备方法以及它们作为药物活性化合物的用途。所述化合物特别是作为免疫调节剂发挥作用。式（I）中，A代表，其他取代基如权利要求中所定义。
• [EN] PYRIDINE DERIVATIVES AS S1P1/EDG1 RECEPTOR MODULATORS<br/>[FR] DÉRIVÉS DE PYRIDINE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2009024905A1

  公开（公告）日：2009-02-26

  The invention relates to novel pyridine derivatives of formula (I), their preparation and their use as pharmaceutically active compounds. Said compounds particularly act as immunomodulating agents. Formula (I) wherein A represents and the other substituants are as defined in the claims.

  该发明涉及公式（I）的新型吡啶衍生物，其制备以及作为药用活性化合物的用途。所述化合物特别作为免疫调节剂。公式（I）中A代表，其他取代基如索引中定义。
• [EN] PYRIDINE COMPOUNDS<br/>[FR] COMPOSÉS DE PYRIDINE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2009109906A1

  公开（公告）日：2009-09-11

  The invention relates to pyridine compounds, their preparation and their use as pharmaceutically active compounds. Said compounds particularly act as immunomodulating agents.

  这项发明涉及吡啶化合物，它们的制备以及它们作为药用活性化合物的用途。这些化合物特别作为免疫调节剂。
• PTERIDINES AND THEIR USE AS AGROCHEMICALS
  申请人：Brewster William K.

  公开号：US20110054173A1

  公开（公告）日：2011-03-03

  The present disclosure relates to 1- or 2-(4-(aryloxy)-phenyl)ethylamino-, oxy- or sulfanyl)pteridines and 1- or 2-(4-(heteroaryloxy)-phenyl)ethylamino-, oxy- or sulfanyl)pteridines and their use as agrochemicals and animal health products.

  本公开涉及1-或2-(4-(芳氧基)苯基)乙基氨基、氧基或硫基)喹啉和1-或2-(4-(杂芳氧基)苯基)乙基氨基、氧基或硫基)喹啉及其作为农药和动物健康产品的用途。
• 2-methoxyimino-2-(pyridinyloxymethyl)phenyl acetamides with carboxylic
  申请人：Dow AgroSciences LLC

  公开号：US05968875A1

  公开（公告）日：1999-10-19

  The present invention provides novel 2-methoximino-2-(pyridinyloxymethyl)phenyl acetamide compounds with carboxylic acid substituents on the pyridine ring, their use as fungicidal compounds, and their use in fungicidal compositions comprising at least one of the 2-methoximino-2-(pyridinyloxymethyl)phenyl acetamide compounds as the active ingredient.

  本发明提供了一种新型的2-甲氧基亚胺基-2-(吡啶氧甲基)苯乙酰胺化合物，其在吡啶环上带有羧酸取代基，其用作杀菌化合物，并将其作为活性成分之一，用于杀菌组合物中。