1-(4-氯苯基)胍硝酸盐(1:1) | 38647-83-5

• 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: 1-(4-氯苯基)胍硝酸盐(1:1)
• 英文名称: N-(4-chloro-phenyl)-guanidine nitrate
• 英文别名: (4-chlorophenyl)guanidine mononitrate；(4-Chlor-phenyl)-guanidin; Nitrat；4-chlorophenylguanidine nitrate；2-(4-chlorophenyl)guanidine;nitric acid
• CAS: 38647-83-5
• 化学式: C₇H₈ClN₃*HNO₃
• 分子量: 232.626
• InChiKey: XDIUTUZPPZXWMN-UHFFFAOYSA-N

物化性质

• 熔点：
  142-143 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  15
• 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：
  130
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 海关编码：
  2925290090

反应信息

• 作为反应物：
  描述：

  1-(4-氯苯基)胍硝酸盐(1:1) 在 氢氧化钾 作用下， 以 异丙醇 为溶剂， 反应 0.03h， 生成 [4-(4-Chloro-phenylamino)-2-phenylamino-thiazol-5-yl]-phenyl-methanone
  参考文献：
  名称：

  Rajasekharan, K. N.; Sulekha, A., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 7, p. 549 - 551

  摘要：

  DOI：
• 作为产物：
  描述：

  氰胺 、 对氯苯胺 在 硝酸 作用下， 以 乙醇 为溶剂， 反应 16.0h， 以58%的产率得到1-(4-氯苯基)胍硝酸盐(1:1)
  参考文献：
  名称：

  与钯 (II) 配位的双齿配体的 CH 活化 - 由外部碱基支持的亲电攻击

  摘要：

  2-(2-Phenylaminopyrimidin-4-yl) 吡啶与 (PhCN)2PdCl2 反应时，在苯环胺氮原子邻位发生 C-H 活化，最终形成 N,N,C 配位钯 (II) ) 高产率的配合物。合成了五种不同取代的配合物，并通过光谱学和 X 射线结构分析对其进行了表征。通过动力学实验阐明了形成这些配合物的反应机理，从而可以计算出配合物形成的活化参数。

  DOI：

  10.1002/ejic.201402149

文献信息

• 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a “Cut and Glue” Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors
  作者：Mehmet Karatas、Apirat Chaikuad、Bianca Berger、Michael H. G. Kubbutat、Frank Totzke、Stefan Knapp、Conrad Kunick

  DOI：10.3390/molecules26061611

  日期：——

  inhibitors of Aurora A kinase and VEGF receptor kinases. Crystal structures of two representatives of the new chemotype in complex with Aurora A showed the ligand orientation in the ATP binding pocket and provided the basis for rational structural modifications. Congeners with attached sulfamide substituents retained Aurora A inhibitory activity. In vitro screening of two members of the new kinase inhibitor

  尽管蛋白激酶的过表达和过度活跃是导致多种人类癌症的原因，但目前被批准用作抗癌药物的蛋白激酶抑制剂仅能解决其中几种酶的问题。为了确定解决替代蛋白激酶的新化学型，将已知的PLK1 / VEGF-R2抑制剂类别的基本结构进行了正式解剖并重新组装。合成了所得的7-（2-苯胺基嘧啶丁-4-基）-1-苯并ze庚因-2-酮，并证明是Aurora A激酶和VEGF受体激酶的双重抑制剂。与Aurora A配合的新化学型的两个代表的晶体结构显示了ATP结合口袋中的配体取向，并为合理的结构修饰提供了基础。具有连接的磺酰胺取代基的同类物保留了Aurora A的抑制活性。
• Anti-cancer compounds
  申请人：——

  公开号：US20020019404A1

  公开（公告）日：2002-02-14

  The present invention relates to 2-substituted 4-heteroaryl-pyrimidines, their preparation, pharmaceutical compositions containing them and their use as inhibitors of cyclin-dependent kinases (CDKs) and hence their use in the treatment of proliferative disorders such as cancer, leukaemia, psoriasis and the like.

  本发明涉及2-取代的4-杂环芳基嘧啶、其制备、含有它们的药物组合物以及它们作为细胞周期依赖性激酶（CDKs）抑制剂的用途，因此可用于治疗癌症、白血病、牛皮癣等增生性疾病。
• [EN] 2-SUBSTITUTED 4-HETEROARYL-PYRIMIDINES AND THEIR USE IN THE TREATMETN OF PROLIFERATIVE DISORDERS<br/>[FR] 4-HETEROARYLE-PYRIMIDINES SUBSTITUEES EN 2 ET LEUR UTILISATION DANS LE TRAITEMENT DE TROUBLES PROLIFERANTS
  申请人：CYCLACEL LTD

  公开号：WO2001072745A1

  公开（公告）日：2001-10-04

  The present invention relates to 2-substituted 4-heteroaryl-pyrimidines,(Fig.I), wherein: X1 is CH and X2 is S; or one of X?1 and X2¿ is S, and the other of X?1 and X2¿ is N; Z is NH, NHCO, NHSO¿2?, NHCH2, CH2, CH2CH2, or CH=CH; R?1, R2 and R3¿ are independently H, alkyl, aryl, aralkyl, heterocycle, halogeno, NO¿2?, CN, OH, alkoxy, aryloxy, NH2, NH-R', N-(R')(R''), NH-COR', NH-aryl, N-(aryl)2, COOH, COO-R', COO-aryl, CONH2, CONH-R', CON-(R')(R''),CONH-aryl, CON-(aryl)2, SO3H, SO2NH2, CF3, CO-R', or CO-aryl, wherein alkyl, aryl, aralkyl, heterocycle and NH-aryl groups may be further substituted with one or more groups selected from halogeno, NO2, CN, OH, O-methyl, NH2, COOH, CONH2 and CF3; at least one of the groups R?1 and R2¿ being other than H when either X1 or X2 is S; R?4, R5, R6, R7 and R8¿ are independently from each other H, substituted or unsubstituted lower alkyl, halogeno, NO¿2?, CN, OH, substituted or unsubstituted alkoxy, NH2, NH-R', alkyl-aryl, alkyl-heteroaryl, NH(C=NH)NH2, N(R')3?+¿, N(R')(R''), COOH, COO-R', CONH¿2?, CONH-R', CON-(R')(R''), SO3H, SO2NH2, CF3 or (CH2)nO(CH2)m NR'R'', (CH2)nCO2(CH2)mOR''' wherein n is 0,1,2 or 3 and m is 1, 2 or 3; their preparation, pharmaceutical compositions containing them and their use as inhibitors of cyclin-dependant kinases (CDKs) and hence their use in the treatment of proliferative disorders such as cancer, leukaemia, psoriasis and the like.

  本发明涉及2-取代的4-杂环芳基嘧啶（图I），其中：X1为CH，X2为S；或X1和X2中的一个为S，另一个为N；Z为NH，NHCO，NHSO2，NHCH2，CH2，CH2CH2或CH=CH；R1，R2和R3独立地为H，烷基，芳基，芳基烷基，杂环，卤代，NO2，CN，OH，烷氧基，芳氧基，NH2，NH-R'，N-(R')(R'')，NH-COR'，NH-芳基，N-(芳基)2，COOH，COO-R'，COO-芳基，CONH2，CONH-R'，CON-(R')(R'')，CONH-芳基，CON-(芳基)2，SO3H，SO2NH2，CF3，CO-R'或CO-芳基，其中烷基，芳基，芳基烷基，杂环和NH-芳基基团可以进一步取代为卤代，NO2，CN，OH，O-甲基，NH2，COOH，CONH2和CF3中的一种或多种基团；当X1或X2为S时，R1和R2中至少有一个不为H；R4，R5，R6，R7和R8独立地为H，取代或未取代的低级烷基，卤代，NO2，CN，OH，取代或未取代的烷氧基，NH2，NH-R'，烷基-芳基，烷基-杂环芳基，NH(C=NH)NH2，N(R')3+，N(R')(R'')，COOH，COO-R'，CONH2，CONH-R'，CON-(R')(R'')，SO3H，SO2NH2，CF3或(CH2)nO(CH2)mNR'R''，其中n为0，1，2或3，m为1，2或3；它们的制备，包含它们的制药组合物以及它们作为细胞周期依赖性激酶（CDK）的抑制剂的用途，因此在治疗增生性疾病，如癌症，白血病，牛皮癣等方面使用。
• Process of Preparation of Proguanil
  申请人：Sathe Dhananjay Govind

  公开号：US20110263901A1

  公开（公告）日：2011-10-27

  Disclosed herein is the process for the preparation of 1-(4-chlorophenyl)-5-isopropyl-biguanide hydrochloride (Proguanil hydrochloride), Formula-I, an antimalarial agent.

  本文揭示了1-(4-氯苯基)-5-异丙基双胍盐酸盐(盐酸普罗硅嗪)，公式-I，一种抗疟疾药物的制备过程。
• Discovery, synthesis, and structure–activity relationships of 2-aminoquinazoline derivatives as a novel class of metabotropic glutamate receptor 5 negative allosteric modulators
  作者：Holger Kubas、Udo Meyer、Bjoern Krueger、Mirko Hechenberger、Maksims Vanejevs、Ronalds Zemribo、Valerjans Kauss、Raisa Ambartsumova、Ilya Pyatkin、Alexey I. Polosukhin、Ulrich Abel

  DOI：10.1016/j.bmcl.2013.06.049

  日期：2013.8

  A virtual screening approach using various in silico methodologies led to the discovery of 2-(m-tolylamino)-7,8-dihydroquinazolin-5(6H)-one (1) as a moderately active negative allosteric modulator (NAM) of the metabotropic glutamate receptor subtype 5 (mGluR5) showing high selectivity against the subtype mGluR1. Modifications of the parent compound by rational design yielded a series of highly potent derivatives which will serve as valuable starting points for further hit-to-lead optimization efforts toward a suitable drug candidate for the treatment of L-DOPA induced dyskinesia. (c) 2013 Elsevier Ltd. All rights reserved.