4-(cyanomethyl)phenylhydrazine | 57411-91-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(cyanomethyl)phenylhydrazine
• 英文别名: 4-hydrazinobenzyl cyanide；4-cianmetilfenilidrazina；4-Hydrazinophenylacetonitrile；4-Hydrazinobenzylcyanide；4-Hydrazinophenylacetonitril；(4-Hydrazinophenyl)acetonitrile；2-(4-hydrazinylphenyl)acetonitrile
• CAS: 57411-91-3
• 化学式: C₈H₉N₃
• mdl: MFCD09991818
• 分子量: 147.18
• InChiKey: IXAYDTXYULYNHN-UHFFFAOYSA-N

物化性质

• 熔点：
  68-70 °C(Solv: ethanol (64-17-5); hexane (110-54-3))
• 沸点：
  347.6±25.0 °C(Predicted)
• 密度：
  1.203±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  61.8
• 氢给体数：
  2
• 氢受体数：
  3

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  对氨基苯乙腈	p-aminophenylacetonitrile	3544-25-0	C8H8N2	132.165

反应信息

• 作为反应物：
  描述：

  4-(cyanomethyl)phenylhydrazine 生成 2-[4-[(2E)-2-[4-(dimethylamino)butylidene]hydrazinyl]phenyl]acetonitrile
  参考文献：
  名称：

  MILLS, KEITH;ELDRED, COLIN DAVID;OXFORD, ALEXANDER WILLIAM;DOWLE, MICHAEL+

  摘要：

  DOI：
• 作为产物：
  描述：

  对氨基苯乙腈 生成 4-(cyanomethyl)phenylhydrazine
  参考文献：
  名称：

  潜在抗肿瘤药的合成。XXV。吡啶咔唑系统的方法

  摘要：

  氰基甲基苯基肼的吲哚化为制备氰基甲基咔唑提供了便利的途径。这些氰基甲基咔唑为包括玫瑰树碱的吡啶咔唑体系提供了重要的入口。

  DOI：

  10.1002/jhet.5570120322

文献信息

• Triazole containing indole derivatives
  申请人：Merck Sharp & Dohme Limited

  公开号：US05298520A1

  公开（公告）日：1994-03-29

  A class of substituted imidazole, triazole and tetrazole derivatives are selective agonists of 5-HT.sub.1 -like receptors and are therefore useful in the treatment of clinical conditions, in particular migraine and associated disorders, for which a selective agonist of these receptors is indicated.

  一类取代的咪唑、三唑和四唑衍生物是5-HT.sub.1 -样受体的选择性激动剂，因此在治疗临床疾病中特别有用，尤其是偏头痛和相关的紊乱，对于这些疾病，需要使用这些受体的选择性激动剂。
• Indole-5-acetamides for treatment of migraine
  申请人：Glaxo Group Limited

  公开号：US04650810A1

  公开（公告）日：1987-03-17

  Compounds are disclosed of general formula (I): ##STR1## wherein R.sub.1, R.sub.3, R.sub.4, R.sub.6 and R.sub.7, which may be the same or different, each represents a hydrogen atom or an alkyl group; R.sub.2 represents a hydrogen atom or an alkyl, aryl, aralkyl, cycloalkyl or alkenyl group; or R.sub.1 and R.sub.2, together with the nitrogen atom to which they are attached, form a saturated monocyclic 5 to 7-membered ring which may optionally contain a further hetero function; R.sub.5 represents a hydrogen atom or an alkyl or alkenyl group; or R.sub.4 and R.sub.5 together form an aralkylidene group; Alk represents an alkylene chain containing two or three carbon atoms which may be unsubstituted or substituted by not more than two C.sub.1-3 alkyl groups; and X represents an oxygen or sulphur atom; and physiologically acceptable salts, solvates and bioprecursors thereof. The compounds are described as potentially useful for the treatment of migraine and may be formulated as pharmaceutical compositions in conventional manner using one or more pharmaceutically acceptable carriers or excipients. Various processes for the preparation of the compounds are disclosed including, for example, a process involving reacting an indole having an appropriate nitrile group at the 5-position, with a suitable oxygen- or sulphur-containing compound in order to introduce the required amide or thioamide group at the 5-position on the indole nucleus.

  本发明涉及一般式(I)的化合物：其中R.sub.1、R.sub.3、R.sub.4、R.sub.6和R.sub.7，可以相同也可以不同，分别代表氢原子或烷基基团；R.sub.2代表氢原子或烷基、芳基、芳基烷基、环烷基或烯基基团；或者R.sub.1和R.sub.2与它们连接的氮原子一起形成一个饱和的单环5到7成员环，该环可能还含有另外的杂原子功能基团；R.sub.5代表氢原子或烷基或烯基基团；或者R.sub.4和R.sub.5一起形成芳基烷基亚甲基基团；Alk代表一个含有两个或三个碳原子的烷基链，该链可以未被取代或被不超过两个C.sub.1-3烷基基团取代；X代表氧原子或硫原子；以及其生理上可接受的盐、溶剂化合物和生物前体。所述化合物被描述为治疗偏头痛的潜在有用化合物，并且可以以传统方式制备为含有一种或多种医药上可接受的载体或赋形剂的药物组合物。公开了制备这些化合物的各种方法，例如，涉及将具有适当的5-位置上的腈基团的吲哚与适当的含氧或硫化合物反应以在吲哚核上引入所需的酰胺或硫酰胺基团的过程。
• Potent and Selective Indolomorphinan Antagonists of the Kappa-Opioid Receptor
  作者：William C. Stevens、Robert M. Jones、Govindan Subramanian、Thomas G. Metzger、David M. Ferguson、Philip S. Portoghese

  DOI：10.1021/jm0000665

  日期：2000.7.1

  the kappa antagonist, norbinaltorphimine (1, norBNI). A variety of cationic groups were employed as a kappa address in an effort to investigate its interaction with the anionic address subsite, Glu297, on the kappa receptor. Some of the groups that were employed for this purpose were amines, amidines, guanidines, and quaternary ammonium. Members of the series were found to have a varying degree of kappa

  δ-阿片样物质拮抗剂纳曲酮（2，NTI）中的吲哚部分被用作支架，以保持与κ-阿片样物质受体相互作用的“地址”。地址与吲哚部分5'-位的连接是基于NTI在κ拮抗剂降冰片碱（1，norBNI）上的叠加。为了研究其与κ受体上的阴离子地址亚位Glu297的相互作用，采用了各种阳离子基团作为κ地址。用于该目的的一些基团是胺，am，胍和季铵。在平滑肌制剂中进行测试时，发现该系列成员具有​​不同程度的kappa拮抗剂效力和kappa选择性。5' -胍衍生物12a（GNTI）是该系列中最有效的成员，并且具有最高的κ选择性比。GNTI的效力是norBNI的2倍，选择性高6-10倍（1）。通常，该系列中效力的顺序是：胍> approximately近似为季铵>胺。κ拮抗剂效力似乎是pK（a）和配体阳离子取代基的距离限制的组合的函数。受体结合研究在质量上与药理学数据一致。对12a的分子建模研究表明，GNTI的质
• Thiazolyl-dihydro-indazole
  申请人：Betzemeier Bodo

  公开号：US20060100254A1

  公开（公告）日：2006-05-11

  The present invention encompasses compounds of the general formula (1) in which R 1 to R 3 are defined as in Claim 1, which are suitable for treating diseases which are characterized by excessive or anomalous cell proliferation, and their use for producing a pharmaceutical having the abovementioned properties.

  本发明涵盖一般式（1）中定义如权利要求1中的R1至R3的化合物，这些化合物适用于治疗由过度或异常细胞增殖特征的疾病，并且它们用于制造具有上述特性的药物。
• THIAZOLYL-DIHYDRO-INDAZOLES
  申请人：BETZEMEIER Bodo

  公开号：US20100113414A1

  公开（公告）日：2010-05-06

  The present invention encompasses compounds of the general formula (1) in which R 1 to R 3 are defined as in claim 1 , which are suitable for treating diseases which are characterized by excessive or anomalous cell proliferation, and their use for producing a pharmaceutical having the abovementioned properties.

  本发明涵盖了通式（1）中定义如权利要求1中的R1至R3的化合物，适用于治疗以过度或异常细胞增殖为特征的疾病，并且它们的用途用于制备具有上述特性的药物。