3-(4-氯苯甲酰基)异烟酸 | 74975-29-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-(4-氯苯甲酰基)异烟酸
• 英文名称: β-(p-Chlorobenzoyl)isonicotinic acid
• 英文别名: 3-(4-chlorobenzoyl)isonicotinic acid；3-(4-chloro-benzoyl)-isonicotinic acid；3-(4-chlorobenzoyl)pyridine-4-carboxylic acid
• CAS: 74975-29-4
• 化学式: C₁₃H₈ClNO₃
• 分子量: 261.664
• InChiKey: MBYIALAOJHGWFM-UHFFFAOYSA-N

物化性质

• 熔点：
  317 °C
• 沸点：
  540.7±45.0 °C(Predicted)
• 密度：
  1.412±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  67.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933399090

反应信息

• 作为反应物：
  描述：

  3-(4-氯苯甲酰基)异烟酸 在 硫酸 作用下， 反应 0.5h， 以67%的产率得到6-Chloro-2-azaanthraquinone
  参考文献：
  名称：

  Synthesis of 2-azaanthraquinone and its derivatives

  摘要：

  DOI：

  10.1007/bf00552781
• 作为产物：
  描述：

  异烟酰苯胺 在 正丁基锂 、 四甲基乙二胺 、 potassium hydroxide 作用下， 以 四氢呋喃 、 正己烷 、 水 为溶剂， 反应 26.5h， 生成 3-(4-氯苯甲酰基)异烟酸
  参考文献：
  名称：

  1,2,3,9b-Tetrahydro-5H-imidazo[2,1-a]isoindol-5-ones as a new class of respiratory syncytial virus (RSV) fusion inhibitors. Part 2: Identification of BTA9881 as a preclinical candidate

  摘要：

  Respiratory syncytial virus (RSV) is a major cause of respiratory tract infections in infants, young children and adults. 1,2,3,9b-Tetrahydro-5H-imidazo[2,1-a] isoindol-5-ones with general structure 1 were previously identified as promising inhibitors of RSV targeting the fusion glycoprotein. In particular, the introduction of a nitrogen at the 8-position of the tricyclic core yielded lead compounds 2 and 3. Extensive exploration of the R-2 group established that certain heterocyclic amides conferred potent RSV A& B activity and a good balance of physicochemical and pharmacokinetic properties. The antiviral activity was found to reside in a single enantiomer and compound 33a, (9bS)-9b-(4-chlorophenyl)-1(pyridin-3-ylcarbonyl)-1,2,3,9b-tetrahydro-5H-imidazo[10,20:1,2] pyrrolo[3,4-c] pyridin-5-one (known as BTA9881), was identified as a candidate for preclinical development. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.11.024

文献信息

• [EN] POLYCYCLIC AGENTS FOR THE TREATMENT OF RESPIRATORY SYNCYTIAL VIRUS INFECTIONS<br/>[FR] AGENTS POLYCYCLIQUES POUR LE TRAITEMENT D'INFECTIONS PAR LE VIRUS SYNCYTIAL RESPIRATOIRE
  申请人：BIOTA SCIENT MANAGEMENT

  公开号：WO2005061513A1

  公开（公告）日：2005-07-07

  Compounds of formula (I), and their use as in the treatment of infections involving viruses of the Pneumovirinae sub-family (RSV) are disclosed. In the formula ring (A) may be phenyl, pyridyl etc., (B-C) may be CH2-CH2 etc., (R1) may be phenyl and substituted forms thereof, (R2) may be assorted substituents.

  公式（I）的化合物及其在治疗涉及Pneumovirinae亚科病毒的感染中的用途已被披露。在该公式中，环（A）可以是苯基、吡啶基等，（B-C）可以是CH2-CH2等，（R1）可以是苯基及其取代形式，（R2）可以是各种取代基。
• Polycyclic agents for the treatment of respiratory syncytial virus infections
  申请人：Bond Silas

  公开号：US20070287700A1

  公开（公告）日：2007-12-13

  Compounds of formula (I), and their use as in the treatment of infections involving viruses of the Pneumovirinae sub-family (RSV) are disclosed. In the formula ring (A) may be phenyl, pyridyl etc., (B-C) may be CH 2 —CH 2 etc., (R 1 ) may be phenyl and substituted forms thereof, (R 2 ) may be assorted substituents.

  本发明公开了化学式(I)的化合物及其在治疗涉及Pneumovirinae亚科（RSV）病毒感染中的应用。在该式中，环（A）可以是苯基、吡啶基等，（B-C）可以是CH2-CH2等，（R1）可以是苯基及其取代形式，（R2）可以是不同的取代基。
• Polycyclic Agents for the Treatment of Respiratory Syncytial Virus Infections
  申请人：Biota Scientific Management Pty Ltd.

  公开号：US20140051689A1

  公开（公告）日：2014-02-20

  Compounds of formula (I), and their use as in the treatment of infections involving viruses of the Pneumovirinae sub-family (RSV) are disclosed. In the formula ring (A) may be phenyl, pyridyl etc., (B-C) may be CH 2 —CH 2 etc., (R 1 ) may be phenyl and substituted forms thereof, (R 2 ) may be assorted substituents.

  本发明涉及化合物(I)的公式及其在治疗涉及Pneumovirinae亚科病毒（RSV）感染方面的用途。在该公式中，环(A)可以是苯基、吡啶基等，(B-C)可以是CH2-CH2等，(R1)可以是苯基及其取代形式，(R2)可以是各种取代基。
• The discovery of 1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-ones as a new class of respiratory syncytial virus (RSV) fusion inhibitors. Part 1
  作者：Silas Bond、Alistair G. Draffan、Jennifer E. Fenner、John Lambert、Chin Yu Lim、Bo Lin、Angela Luttick、Jeffrey P. Mitchell、Craig J. Morton、Roland H. Nearn、Vanessa Sanford、Pauline C. Stanislawski、Simon P. Tucker

  DOI：10.1016/j.bmcl.2014.11.018

  日期：2015.2

  Respiratory syncytial virus (RSV) is a major cause of respiratory tract infections in infants, young children and adults. Compound 1a (9b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-1,2,3,9b-tetrahydro-5H-imidazo[ 2,1-a]isoindol-5-one) was identified as an inhibitor of A and B strains of RSV targeting the fusion glycoprotein. SAR was developed by systematic exploration of the phenyl (R-1) and benzoyl (R-2) groups. Furthermore, introduction of a nitrogen at the 8-position of the tricyclic core resulted in active analogues with improved properties (aqueous solubility, protein binding and logD) and excellent rat pharmacokinetics (e. g., rat oral bioavailability of 89% for compound 17). (C) 2014 Elsevier Ltd. All rights reserved.
• ARTAMONOV A. A.; SHNEJDER T.; BARANOVA N. V., XIMIYA GETEROTSIKL. SOEDIN., 1980, HO 4, 514-518
  作者：ARTAMONOV A. A.、 SHNEJDER T.、 BARANOVA N. V.

  DOI：——

  日期：——