7-Cyanomethyltheophylline | 39908-33-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 7-Cyanomethyltheophylline
• 英文别名: (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetonitrile；(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetonitril；7-cyano-methyl-theophylline；7H-Purine-7-acetonitrile, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-；2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetonitrile
• CAS: 39908-33-3
• 化学式: C₉H₉N₅O₂
• mdl: MFCD01694480
• 分子量: 219.203
• InChiKey: JKVAWOOMPGXBKF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  82.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  7-Cyanomethyltheophylline 在 盐酸 作用下， 以 乙醇 、 1,2-二氯乙烷 为溶剂， 生成 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-N-isopropyl-acetamidine; hydrochloride
  参考文献：
  名称：

  Synthesis and antiallergic activity of 7-substituted theophylline derivatives

  摘要：

  DOI：

  10.1007/bf00764818
• 作为产物：
  描述：

  茶碱 以82%的产率得到
  参考文献：
  名称：

  HORI, MIKIO;KATAOKA, TADASHI;SHIMIZU, HIROSHI;IMAI, EIJI;MATSUMOTO, YUKIH+, CHEM. AND PHARM. BULL., 1986, 34, N 3, 1328-1332

  摘要：

  DOI：

文献信息

• Theophyllinyl-alkyl-oxadiazoles, process for the preparation thereof and
  申请人：Chinoin Gyogyszer-es Vegyeszeti Termekek Gyara R.T.

  公开号：US04565817A1

  公开（公告）日：1986-01-21

  Antitussive compounds of the formula I ##STR1## or physiologically acceptable acid addition salts thereof are disclosed, where A stands for straight or branched chain C.sub.1-5 alkylene or ##STR2## R.sub.1 stands for straight or branched chain C.sub.1-10 alkyl, halogenoalkyl, hydroxyalkyl, C.sub.5-6 cycloalkyl, vinyl, 2-ethoxyethyl, carbonylalkyl or aminoalkyl of the formula ##STR3## wherein R stands for hydrogen or methyl, n is 0 to 3, R.sub.2 stands for hydrogen or straight or branched chain alkyl, R.sub.3 stands for hydrogen or straight or branched chain alkyl or, R.sub.2 and R.sub.3 together with the nitrogen atom may form a 5-6 membered ring, which ring can optionally contain an oxygen or a second nitrogen atom, the latter, optionally substituted by methyl or, R.sub.1 can stand for a phenyl group of the formula R.sub.4 R.sub.5 C.sub.6 H.sub.3 wherein R.sub.4 and R.sub.5 represent independently hydrogen, chlorine, hydroxy, methoxy, ethoxy, methyl or amino or, R.sub.1 may further stand for hydroxy, in this case the compound of the formula I may exist according to the conditions in the form of tautomers of the formula Ia ##STR4## and R.sub.1 may further stand for benzyl, 2,2-diphenylethyl or theophyllin-7-yl-methyl.

  公开了具有以下结构的止咳化合物或其生理上可接受的酸盐，其中A代表直链或支链C.sub.1-5烷基或##STR2##，R.sub.1代表直链或支链C.sub.1-10烷基，卤代烷基，羟基烷基，C.sub.5-6环烷基，乙烯基，2-乙氧基乙基，羰基烷基或##STR3##，其中R代表氢或甲基，n为0至3，R.sub.2代表氢或直链或支链烷基，R.sub.3代表氢或直链或支链烷基，或者R.sub.2和R.sub.3与氮原子一起可以形成5-6元环，该环可以选择性地含有氧或第二个氮原子，后者可以选择性地被甲基取代，或者R.sub.1可以代表具有以下结构的苯基团R.sub.4 R.sub.5 C.sub.6 H.sub.3，其中R.sub.4和R.sub.5独立地代表氢，氯，羟基，甲氧基，乙氧基，甲基或氨基，或者R.sub.1还可以代表羟基，在这种情况下，根据式I的条件，化合物可以存在为式Ia的互变异构体，而R.sub.1还可以代表苄基，2,2-二苯基乙基或茶碱-7-基-甲基。
• Cu/Graphene/Clay Nanohybrid: A Highly Efficient Heterogeneous Nanocatalyst for Synthesis of New 5-Substituted-1<i>H</i>-Tetrazole Derivatives Tethered to Bioactive<i>N</i>-Heterocyclic Cores
  作者：Mohammad Navid Soltani Rad、Somayeh Behrouz、Vahid Sadeghi Dehchenari、S. Jafar Hoseini

  DOI：10.1002/jhet.2591

  日期：2017.1

  bioactive N‐heterocyclic cores were synthesized through [3 + 2] cycloaddition reactions between alkyl nitriles (RCN) and NaN3 in the presence of Cu/aminoclay/reduced graphene oxide nanohybrid (Cu/AC/r‐GO nanohybrid) as a heterogeneous nanocatalyst in water/i‐PrOH (50:50, V/V) media at reflux condition. The influence of factors on a sample reaction including solvent type, temperature, and catalyst amount

  在存在铜/氨基粘土/还原氧化石墨烯纳米杂化物（铜）的情况下，通过烷基腈（RCN）和NaN 3之间的[3 + 2]环加成反应，合成了一系列具有生物活性N杂环核的5位取代的1 H-四唑。/ AC / R-GO纳米杂化物）作为在水中的纳米催化剂的异构/我‐PrOH（50:50，V / V）介质在回流条件下。讨论了因素对样品反应的影响，包括溶剂类型，温度和催化剂用量。该当前协议具有许多优点，包括价格便宜，对环境无害，基材范围广，产率高以及易于处理。该协议中使用的Cu / AC / r-GO是一种低成本催化剂，被证明具有相当大的化学和热稳定性。这种非吸湿性催化剂可以轻松回收，再利用和存储，以进行许多连续的反应，而不会显着降低反应活性。
• Iodoacetonitrile and Bromoacetonitrile as Alkylating Reagents for the Nitrogen-Phosphorus Detector
  作者：Ho-Sang. Shin、Seungki. Kim、Seung-Woon. Myung、Jong-Sei. Park

  DOI：10.1021/ac00107a015

  日期：1995.6.1

  Iodoacetonitrile and bromoacetonitrile were used to enhance the sensitivity of chromatographically difficult compounds. Selective derivatization occurs with acidic hydroxyl, amino, and amide functional groups but does not occur for the alcoholic hydroxyl group. Numerous examples of model compounds (e.g,, phenols, organic acids, fatty acids, nonsteroidal antiinflammatory drugs, and xanthines) are given, The use of an element-specific detector for nitrogen-containing compounds is described, and some electron impact GC/MS data are provided for the derivatized model compounds.
• DE1014998
  申请人：——

  公开号：——

  公开（公告）日：——
• Hori, Mikio; Kataoka, Tadashi; Shimizu, Hiroshi, Chemical and pharmaceutical bulletin, 1986, vol. 34, # 3, p. 1328 - 1332
  作者：Hori, Mikio、Kataoka, Tadashi、Shimizu, Hiroshi、Imai, Eiji、Matsumoto, Yukiharu、et al.

  DOI：——

  日期：——