4-氯苯乙脒盐酸盐 | 6487-93-0

• 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: 4-氯苯乙脒盐酸盐
• 英文名称: 2-(4-chlorophenyl)acetamidine hydrochloride
• 英文别名: 2-(4-chlorophenyl)acetimidamide hydrochloride；4-chlorophenylacetamidine hydrochloride；4-chlorobenzylamidine hydrochloride；p-chlorobenzylamidine hydrochloride；2-(4-Chlorophenyl)ethanimidamide hydrochloride；2-(4-chlorophenyl)ethanimidamide;hydrochloride
• CAS: 6487-93-0
• 化学式: C₈H₉ClN₂*ClH
• 分子量: 205.087
• InChiKey: JVWYWIOGQGTDGZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.24
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  49.9
• 氢给体数：
  3
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-氯苯乙脒盐酸盐 在 四乙基氯化铵 、 氨 、 水 、 sodium ethanolate 、 锌 、 三氯氧磷 作用下， 以 四氢呋喃 、 乙醇 、 丙腈 为溶剂， 反应 42.0h， 生成 7-benzyl-2-(4-chlorobenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
  参考文献：
  名称：

  Pyrimido[4,5-d]azepines as potent and selective 5-HT2C receptor agonists: Design, synthesis, and evaluation of PF-3246799 as a treatment for urinary incontinence

  摘要：

  New pyrimido[4,5-d]azepines 7 are disclosed as potent 5-HT2C receptor agonists. A preferred example, 7b had minimal activation at either the 5-HT2A or 5-HT2B receptors combined with robust efficacy in a preclinical canine model of stress urinary incontinence (SUI) and attractive pharmacokinetic and safety properties. Based on this profile, 7b (PF-3246799) was identified as a candidate for clinical development for the treatment of SUI. In addition, it proved to be critical to build an understanding of the translation between recombinant cell-based systems, native tissue preparations and in vivo preclinical models. This was a significant undertaking and proved to be crucial in compound selection. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.120
• 作为产物：
  描述：

  2-(4-Chlorophenyl)-1-methoxyethaniminium chloride 在 氨 作用下， 以 甲醇 为溶剂， 反应 6.0h， 以10.8 g的产率得到4-氯苯乙脒盐酸盐
  参考文献：
  名称：

  新型5H-硫代色素[4,3-d]嘧啶的合成及其抗宫颈癌活性

  摘要：

  通过不同的光谱技术，如1H NMR，13C NMR，质量和元素分析，合成，纯化和表征了一系列新颖的5H-硫代色素[4,3-d]嘧啶衍生物。评价了这些新化合物对人宫颈细胞系HeLa的抗宫颈癌活性。发现它们是有效的抗宫颈癌药物，相对于阳性对照药物阿霉素，GI50值小于10μg/ mL。

  DOI：

  10.2174/1570178616666190705152116

文献信息

• [EN] OXAZOLOPYRIMIDINES AS EDG-1 RECEPTOR AGONISTS<br/>[FR] OXAZOLOPYRIMIDINES COMME AGONISTES DU RÉCEPTEUR EDG-1
  申请人：SANOFI AVENTIS

  公开号：WO2010006704A1

  公开（公告）日：2010-01-21

  The present invention relates to oxazolopyrimidine compounds of the formula I in which A, R1, R2 and R3 are defined as indicated in the claims. The compounds of the formula I modulate the activity of the Edg-1 receptor and in particular are agonists of this receptor, and are useful for the treatment of diseases such as atherosclerosis, heart failure or peripheral arterial occlusive disease, for example. The invention furthermore relates to processes for the preparation of compounds of the formula I, their use, in particular as active ingredients in pharmaceuticals, and pharmaceutical compositions comprising them.

  本发明涉及式I的恶唑并嘧啶化合物，其中A，R1，R2和R3的定义如权利要求所述。式I的化合物能够调节Edg-1受体的活性，特别是作为该受体的激动剂，并且可用于治疗例如动脉粥样硬化、心力衰竭或外周动脉闭塞性疾病等疾病。此外，本发明还涉及制备式I化合物的方法、它们的使用，特别是在药物中的活性成分，以及包含它们的药物组合物。
• Phenylpyrimidines as antidotes for protecting cultivated plants against
  申请人：Ciba Geigy Corporation

  公开号：US04493726A1

  公开（公告）日：1985-01-15

  Phenylpyrimidines of the formula I as defined below are suitable as antidotes for protecting cultivated plants from phytotoxic effects caused by herbicides. These antidotes, either together with the herbicides or also by themselves, are applied to the plants or incorporated in the soil in which the plants grow, or they are used to treat the seeds of the plants. Suitable herbicides are those belonging to the class of the haloacetanilides, haloacetamides, thiocarbamates, carbamates, nitroanilides, triazines, phenylureas, haloacetic acids, phenoxy- and pyridyloxyphenoxyalkanecarboxylic acid derivatives, benzoic acid derivatives etc. The phenylpyrimidines have the formula I ##STR1## wherein n is an integer from 1 to 5, R is hydrogen, halogen, cyano, nitro or hydroxyl, a C.sub.1 -C.sub.6 -alkyl, C.sub.1 -C.sub.6 alkoxy or C.sub.1 -C.sub.6 alkylthio group, which is unsubstituted or mono- or polysubstituted by halogen, C.sub.1 -C.sub.6 alkoxy, C.sub.2 -C.sub.12 alkoxyalkyl, C.sub.1 -C.sub.6 alkylcarbonyl, C.sub.1 -C.sub.6 alkylcarbonyloxy, C.sub.1 -C.sub.6 alkoxycarbonyl, C.sub.2 -C.sub.6 alkenylcarbonyl or C.sub.2 -C.sub.6 alkynylcarbonyl, di(C.sub.1 -C.sub.6)alkylamino, C.sub.1 -C.sub.6 alkylenedioxy, phosphonyl or C.sub.1 -C.sub.6 alkylphosphonyl; or R is a C.sub.2 -C.sub.6 alkenyl or C.sub.2 -C.sub.6 alkenyloxy group or the formyl or carboxyl group; or is a carbonyl or carbonyloxy group which is substituted by C.sub.1 -C.sub.6 alkyl, C.sub.1 -C.sub.6 haloalkyl, C.sub.1 -C.sub.6 alkoxy, C.sub.2 -C.sub.6 alkenyl, C.sub.2 -C.sub.6 alkynyl, amino, di(C.sub.1 -C.sub.6)alkylamino, or by a 5- to 6-membered saturated heterocyclic ring which is bound through the nitrogen atom; or is an amino group which is unsubstituted or substituted by C.sub.1 -C.sub.6 alkyl, C.sub.1 -C.sub.6 alkoxy or C.sub.1 -C.sub.6 alkylcarbonyl; or it is an ureido radical which is unsubstituted or substituted by C.sub.1 -C.sub.6 alkyl or C.sub.1 -C.sub.6 alkoxy or it is the sulfonyl, a C.sub.1 -C.sub.6 alkylsulfonyl, the sulfamoyl, a C.sub.1 -C.sub.6 alkylsulfamoyl or a C.sub.1 -C.sub.6 alkylcarbonylsulfamoylrest, R.sub.1 and R.sub.3 each independently of the other is halogen, cyano, hydroxyl, sulfhydryl, a C.sub.1 -C.sub.6 alkyl, C.sub.1 -C.sub.6 alkoxy or C.sub.1 -C.sub.6 ethylthio radical, which is unsubstituted or substituted by halogen or C.sub.1 -C.sub.6 alkoxy; a C.sub.2 C.sub.6 alkenyl or C.sub.2 -C.sub.6 alkynyl radical, a C.sub.3 -C.sub.6 cycloalkyl radical, an amino, C.sub.1 -C.sub.6 alkylamino or di(C.sub.1 -C.sub.6 alkyl) amino, group, a 5- to 6-membered saturated heterocyclic ring, which is bound through the nitrogen atom, a phenyl or phenoxyrest and R.sub.2 is hydrogen, halogen, C.sub.1 -C.sub.6 alkyl, C.sub.1 -C.sub.6 haloalkyl or phenyl.

  下面定义的式I的苯基嘧啶类化合物适用作为抗毒剂，用于保护栽培植物免受除草剂引起的植物毒性效应。这些抗毒剂可以与除草剂一起使用，也可以单独使用，施用于植物或混入植物生长的土壤中，或用于处理植物的种子。适用的除草剂包括属于卤代乙酰苯胺类、卤代乙酰胺类、硫代氨基甲酸酯类、氨基甲酸酯类、硝基苯胺类、三嗪类、苯基脲类、卤代乙酸类、苯氧基和吡啶氧基苯氧基烷基羧酸衍生物、苯甲酸衍生物等类别的除草剂。苯基嘧啶类化合物具有式I的结构，其中n是1到5之间的整数，R是氢、卤素、氰基、硝基或羟基，是未取代或经卤素、烷氧基、烷氧基烷基、烷基羰基、烷基羰氧基、烷氧羰基、烯基羰基或炔基羰基、二烷基氨基、烷基二氧基、磷酰基或烷基磷酰基取代的C.sub.1-C.sub.6-烷基、C.sub.1-C.sub.6烷氧基或C.sub.1-C.sub.6烷硫基；或R是C.sub.2-C.sub.6烯基或C.sub.2-C.sub.6烯氧基，或甲酰基或羧基；或是经烷基、卤代烷基、烷氧基、烯基、炔基、氨基、二烷基氨基取代的羰基或羰氧基；或是未取代或经烷基、烷氧基或烷基羰基取代的氨基；或是未取代或经烷基或烷氧基取代的尿素基，或是磺基、烷基磺基、磺酰胺基、烷基磺酰胺基或烷基羰基磺酰胺基基团，R.sub.1和R.sub.3各自独立地是卤素、氰基、羟基、硫氢基、未取代或经卤素或烷氧基取代的C.sub.1-C.sub.6烷基、C.sub.1-C.sub.6烷氧基或C.sub.1-C.sub.6乙硫基基团，C.sub.2-C.sub.6烯基或C.sub.2-C.sub.6炔基基团，C.sub.3-C.sub.6环烷基基团，氨基、C.sub.1-C.sub.6烷基氨基或二烷基氨基基团，通过氮原子连接的5-至6-成员饱和杂环，苯基或苯氧基基团，R.sub.2是氢、卤素、C.sub.1-C.sub.6烷基、C.sub.1-C.sub.6卤代烷基或苯基。
• CARBOXYLIC ACID DERIVATIVES HAVING AN OXAZOLO[5,4-d]PYRIMIDINE RING
  申请人：KADEREIT Dieter

  公开号：US20130023544A1

  公开（公告）日：2013-01-24

  The invention therefore relates to compounds of the formula I in which A, X, Y, R 1 , R 2 and R 3 have the given meanings. The compounds of the formula I are suitable, for example, for wound healing.

  因此，该发明涉及具有以下含义的式I的化合物，其中A、X、Y、R1、R2和R3。例如，式I的化合物适用于伤口愈合。
• Serotonin antagonists
  申请人：Burroughs Wellcome Co.

  公开号：US03987158A1

  公开（公告）日：1976-10-19

  A compound of the formula ##EQU1## or an acid addition salt thereof wherein R.sup.1 and R.sup.2 are the same or different and each is a phenyl or thien-2-yl group optionally substituted in one or more positions by a substituent selected from the class consisting of halogen, lower alkyl, lower alkoxy, hydroxy, lower alkylthio, phenyl, phenoxy, phenyl-(lower-alkyl) and phenyl-(lower-alkoxy), each of the said phenyl, phenoxy, phenyl-(lower-alkyl) and phenyl-(lower-alkoxy) substituent groups being optionally substituted in one or more positions by a member selected from the class consisting of halogen, lower alkyl, lower alkoxy, hydroxy, and lower alkylthio; A.sup.1 is a divalent straight or branched alkylene group containing from two to six carbon atoms and one or two divalent atoms which are each an oxygen or sulphur atom, provided that there are at least two carbon atoms between the divalent atom and the --NH-- group and between the two divalent atoms; and A.sup.2 is the methylene group --CH.sub.2 --.

  式##EQU1##的化合物或其酸加合盐，其中R.sup.1和R.sup.2相同或不同，每个都是苯基或噻吩-2-基团，可以在一个或多个位置被来自卤素、低烷基、低烷氧基、羟基、低烷硫基、苯基、苯氧基、苯基-(低烷基)和苯基-(低烷氧基)的取代基中选择的取代基取代，所述的苯基、苯氧基、苯基-(低烷基)和苯基-(低烷氧基)取代基中的每一个可以在一个或多个位置被来自卤素、低烷基、低烷氧基、羟基和低烷硫基的取代基中选择的成员取代；A.sup.1是含有两至六个碳原子和一个或两个二价原子的直链或支链烷基基团，每个二价原子都是氧原子或硫原子，前提是二价原子和--NH--基团之间以及两个二价原子之间至少有两个碳原子；A.sup.2是亚甲基基团--CH.sub.2 --。
• A convenient one-pot synthesis of trisubstituted 1,3,5-triazines through intermediary amidinothioureas
  作者：Jitendra C. Kaila、Arshi B. Baraiya、Amit N. Pandya、Hitesh B. Jalani、V. Sudarsanam、Kamala K. Vasu

  DOI：10.1016/j.tetlet.2010.01.034

  日期：2010.3

  A thiophile-promoted one-pot synthesis of trisubstituted 1,3,5-triazines starting from isothiocyanates, N,N-diethylamidines, and carbamidines has been studied. The reaction proceeds through the formation of intermediary amidinothioureas, which react with carbamidines in the presence of mercury(II) chloride to generate the desired 1,3,5-triazines in good to moderate yields (40–70%).

  已研究了由异硫氰酸酯，N，N-二乙基am和尿素起始的由噻吩促进的一锅合成三取代1,3,5-三嗪。该反应通过形成中间体a基硫脲而进行，该中间体在氯化汞（II）的存在下与氨基甲酰胺反应生成所需的1,3,5-三嗪，并具有良好至中等的收率（40-70％）。