4-氯-7-氰基喹啉 | 181950-55-0

• 物质功能分类: 医药中间体 - 杂环化合物 - 喹啉类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 中文名称: 4-氯-7-氰基喹啉
• 中文别名: 4-氯-4-氰基-喹啉
• 英文名称: 4-chloroquinoline-7-carbonitrile
• 英文别名: 4-chloro-7-cyanoquinoline
• CAS: 181950-55-0
• 化学式: C₁₀H₅ClN₂
• mdl: MFCD08063186
• 分子量: 188.616
• InChiKey: NFCSRTCOMSRFOC-UHFFFAOYSA-N

物化性质

• 熔点：
  165-167 °C
• 沸点：
  340.3±22.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  36.7
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  4-氯-7-氰基喹啉 在 ammonium hydroxide 、 zinc(II) chloride 作用下， 生成 4-氨基喹啉-7-甲腈
  参考文献：
  名称：

  Structure–activity relationships for ferriprotoporphyrin IX association and β-hematin inhibition by 4-aminoquinolines using experimental and ab initio methods

  摘要：

  In order to probe structure-activity relationships of association with ferriprotoporphyrin IX (logK) and inhibition of beta-hematin formation, a series of 4-aminoquinolines with varying substituents at the 7-position (X) have been synthesized. These have been further elaborated by introduction of two different R groups on the 4-amino nitrogen atom in the form of methyl (R = Me) and ethylamine (R = EtNH2) side chains. Data for a previously investigated series containing an N,N-diethyl-ethylamine side chain were also compared with the findings of this study. Experimentally, logK values for the simple 4-aminoquinoline series (R = H) were found to correlate with the hydrophobicity constant (pi) of the group X. The logK values for the series with R = Me and EtNH2 were found to correlate with those of the series with R = H. The log of the 50% beta-hematin inhibitory activity (log BHIA(50)) was found to correlate with logK and either meta (sigma(m)) or para (sigma(p)) Hammett constants for the series with R = Me and EtNH2, but not the simple series with R = H. To further improve predictability, correlations with ab initio electrostatic parameters, namely Mulliken and CHelpG charges were investigated. The best correlations were found with CHelpG charges which indicated that logK values can be predicted from the charges on atom H-8 and the group X in the quinolinium species computed in vacuum, while log BHIA50 values can be predicted from the CHelpG charges on C-7, C-8 and N-1 for the neutral species in vacuum. These correlations indicate that association and inhibition of beta-hematin formation are separately determined. They also suggest that electron withdrawing groups at the 7-position, but not necessarily hydrophobic groups are required for hemozoin inhibition. The upshot is that the correlations imply that considerably more hydrophilic hemozoin inhibitors are feasible. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.04.040
• 作为产物：
  描述：

  间氨基苯甲腈 在 二苯醚 、 三氯氧磷 作用下， 以 乙醇 为溶剂， 反应 4.5h， 生成 4-氯-7-氰基喹啉
  参考文献：
  名称：

  [EN] HETEROCYCLIC COMPOUNDS
  [FR] COMPOSÉS HÉTÉROCYCLIQUES

  摘要：

  本发明涉及通式（1）的化合物，其中变量的定义如描述和权利要求中所述。本发明还涉及通式（I）的化合物的用途、相关的工艺和中间体，其中Q是I、Ia和Ib的取代基，如描述和权利要求中所定义的。

  公开号：

  WO2018116072A1

文献信息

• [EN] ARYL-BIPYRIDINE AMINE DERIVATIVES AS PHOSPHATIDYLINOSITOL PHOSPHATE KINASE INHIBITORS<br/>[FR] DÉRIVÉS D'AMINE ARYL-BIPYRIDINE UTILISÉS EN TANT QU'INHIBITEURS DE LA PHOSPHATIDYLINOSITOL PHOSPHATE KINASE
  申请人：PETRA PHARMA CORP

  公开号：WO2019126733A1

  公开（公告）日：2019-06-27

  The invention relates to inhibitors of PI5P4K inhibitors useful in the treatment of cancers, neurodegenerative diseases, inflammatory disorders, and metabolic diseases, having the Formula (I): wherein A, X, Y, Z, Q, R1, R2, R3, R4, R5, and n are described herein.

  这项发明涉及PI5P4K抑制剂，用于治疗癌症、神经退行性疾病、炎症性疾病和代谢性疾病，其化学式为（I）：其中A、X、Y、Z、Q、R1、R2、R3、R4、R5和n如本文所述。
• [EN] SUBSTITUTED QUINOLINE CCR5 RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RECEPTEUR CCR5 A BASE DE QUINOLEINE SUBSTITUES
  申请人：SCHERING AG

  公开号：WO2004002960A1

  公开（公告）日：2004-01-08

  The present invention relates to CCR5 receptor antagonists of formulae (1a) or (1b), enantiomers, diastereomers, salts and solvates thereof wherein R1, R2, R3, R4, R5, and R7 are as defined herein. The invention further includes a method of CCR5-mediated disorders employing such compounds.

  本发明涉及式（1a）或（1b）的CCR5受体拮抗剂，其对映体、二对映体、盐和溶剂合物，其中R1、R2、R3、R4、R5和R7如本文所定义。该发明还包括一种利用这些化合物治疗CCR5介导的疾病的方法。
• Aurora Kinase Modulators and Method of Use
  申请人：Amgen Inc.

  公开号：US20140336182A1

  公开（公告）日：2014-11-13

  The present invention relates to chemical compounds having a general formula I wherein A 1-8 , D′, L 1 , L 2 , R 1 , R 6-8 and n are defined herein, and synthetic intermediates, which are capable of modulating various protein kinase receptor enzymes and, thereby, influencing various disease states and conditions related to the activities of such kinases. For example, the compounds are capable of modulating Aurora kinase thereby influencing the process of cell cycle and cell proliferation to treat cancer and cancer-related diseases. The invention also includes pharmaceutical compositions, including the compounds, and methods of treating disease states related to the activity of Aurora kinase.

  本发明涉及具有一般式I的化合物，其中A1-8、D'、L1、L2、R1、R6-8和n在此处定义，并且具有调节各种蛋白激酶受体酶并因此影响与这些激酶活动相关的各种疾病状态和病况的能力的合成中间体。例如，这些化合物能够调节枢纽激酶，从而影响细胞周期和细胞增殖过程，以治疗癌症和与癌症相关的疾病。该发明还包括包括这些化合物的药物组合物，以及治疗与枢纽激酶活性相关的疾病状态的方法。
• AMINOPYRIDINE AND CARBOXYPYRIDINE COMPOUNDS AS PHOSPHODIESTERASE 10 INHIBITORS
  申请人：Allen Jennifer R.

  公开号：US20100160280A1

  公开（公告）日：2010-06-24

  Pyridine and pyrimidine compounds: or a pharmaceutically acceptable salt thereof, wherein m, n, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , X 1 , X 2 , X 3 , X 4 , X 5 , X 6 , X 7 , X 8 , and Y are as defined in the specification; or a pharmaceutically acceptable salt thereof, wherein ring A, m, n, y, R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , R 9 , X 1 , X 2 , and ring A are as defined in the specification; and or a pharmaceutically acceptable salt thereof, wherein m, n, y, R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 9 , X 1 , X 2 , and ring A are as defined in the specification; compositions containing them, and processes for preparing such compounds. Provided herein also are methods of treating disorders or diseases treatable by inhibition of PDE10, such as obesity, non-insulin dependent diabetes, schizophrenia, bipolar disorder, obsessive-compulsive disorder, and the like.

  吡啶和嘧啶化合物： 或者是根据说明书中定义的药用可接受盐，其中m、n、R1、R2、R3、R4、R5、R6、R7、X1、X2、X3、X4、X5、X6、X7、X8和Y都有所定义； 或者是根据说明书中定义的药用可接受盐，其中环A、m、n、y、R2、R3、R4、R5、R6、R7、R8、R9、X1、X2和环A都有所定义； 或者是根据说明书中定义的药用可接受盐，其中m、n、y、R2、R3、R4、R5、R6、R7、R9、X1、X2和环A都有所定义；含有它们的组合物以及制备这类化合物的方法。还提供了通过抑制PDE10治疗可治疗的疾病或病症的方法，例如肥胖、非胰岛素依赖型糖尿病、精神分裂症、双相情感障碍、强迫症等。
• IMIDAZOPYRIMIDINE DERIVATIVES
  申请人：Gilead Sciences, Inc.

  公开号：US20200108071A1

  公开（公告）日：2020-04-09

  The present disclosure provides a compound of Formula (I): or a pharmaceutically acceptable salt thereof as described herein. The present disclosure also provides pharmaceutical compositions comprising a compound of Formula I, processes for preparing compounds of Formula I, therapeutic methods for treating cancers.

  本公开提供了一种如下式（I）的化合物： 或其药学上可接受的盐。本公开还提供了包含如下式I的化合物的药物组合物，制备如下式I的化合物的方法，以及治疗癌症的治疗方法。