1-叔丁基-1H-吡唑-4-甲腈 | 149139-43-5

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-叔丁基-1H-吡唑-4-甲腈
• 中文别名: 1-叔丁基-1H-吡唑-4-腈
• 英文名称: 1-tert-butyl-1H-pyrazole-4-carbonitrile
• 英文别名: 1-tert-butylpyrazole-4-carbonitrile
• CAS: 149139-43-5
• 化学式: C₈H₁₁N₃
• mdl: MFCD16620377
• 分子量: 149.195
• InChiKey: MPAMGIZXDRTXEW-UHFFFAOYSA-N

物化性质

• 沸点：
  251.0±13.0 °C(Predicted)
• 密度：
  1.00±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  41.6
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933199090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为产物：
  描述：

  叔丁基肼 、 (2E)-3-(二甲基氨基)-2-甲酰基丙烯腈 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 1.5h， 以68%的产率得到1-叔丁基-1H-吡唑-4-甲腈
  参考文献：
  名称：

  Cyanoacetaldehyde ? New synthetic applications of an old compound syntheses with nitriles, XCI

  摘要：

  Various reactions of cyanoacetaldehyde (1), freshly prepared by ozonization of (E)-1,4-dicyano-2-butene or allylcyanide, are described. Thus, conversion of 1 with anilines gave beta-phenylaminoacrylonitriles 2a-e. Reaction of 1 with hydrazines led to the corresponding hydrazones 3a-e, which could be cyclized under alkaline conditions to 5-aminopyrazoles 4a-d. An aldol-type condensation product 5a could be obtained by reaction of 1 with sodiumphenoxide. Treatment of 1 with dimethylformamide-dimethylacetal led to the formation of (E)-3-dimethylamino-2-formylpropenenitrile (6), a very useful synthon in synthetic chemistry. For the determination of the structure of 6 the method of steady state differential NOEs was used. Reaction of 6 with hydrazines gave 1-substituted-4-cyanopyrazoles 7a-k.

  DOI：

  10.1007/bf00808679

文献信息

• ISOXAZOLINE DERIVATIVES AS INSECTICIDES
  申请人：Pitterna Thomas

  公开号：US20120316124A1

  公开（公告）日：2012-12-13

  The present invention relates to compounds formula (I), wherein P is P1, P2, heterocyclyl or heterocyclyl substituted by one to five Z; and wherein A 1 , A 2 , A 3 , A 4 , G 1 , R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 17 , R 18 , R 19 and R 20 are as defined in claim 1 ; or a salt or N-oxide thereof. Furthermore, the present invention relates to processes and intermediates for preparing compounds of formula (I), to insecticidal, acaricidal, nematicidal and molluscicidal compositions comprising the compounds of formula (I) and to methods of using the compounds of formula (I) to control insect, acarine, nematode and mollusc pests.

  本发明涉及化合物式（I），其中P为P1、P2、杂环烷基或被1至5个Z取代的杂环烷基；以及其中A1、A2、A3、A4、G1、R1、R2、R3、R4、R5、R6、R17、R18、R19和R20如权利要求1所定义；或其盐或N-氧化物。此外，本发明涉及制备化合物式（I）的过程和中间体，包括化合物式（I）的杀虫剂、杀螨剂、杀线虫剂和杀软体动物剂组合物，以及使用化合物式（I）控制昆虫、螨虫、线虫和软体动物害虫的方法。
• PROCESS FOR THE PREPARATION OF DIHYDROPYRROLE DERIVATIVES
  申请人：Syngenta Participations AG

  公开号：US20160073631A1

  公开（公告）日：2016-03-17

  The present invention provides stereoselective processes for the preparation of compounds of formula (I) wherein P is phenyl, naphthyl, a 6-membered heteroaryl group containing one or two nitrogen atoms as ring members, or a 10-membered bicyclic heteroaryl group containing one or two nitrogen atoms as ring members, and wherein the phenyl, naphthyl and heteroaryl groups are optionally substituted; R 1 is chlorodifluoromethyl or trifluoromethyl; R 2 is optionally substituted aryl or optionally substituted heteroaryl; n is 0 or 1; including the process comprising (a-i) reacting a compound of formula II wherein P, R 1 and R 2 are as defined for the compound of formula I; with nitromethane in the presence a chiral catalyst to give a compound of formula III wherein P, R 1 and R 2 are as defined for the compound of formula I; and (a-ii) reductively cyclising the compound of formula III to give the compound of formula I. The invention also provides intermediates useful for processes for the synthesis of compounds of formula (I).

  本发明提供了用于制备式(I)化合物的立体选择性过程，其中 P为苯基、萘基、含有一个或两个氮原子作为环成员的6元杂芳基，或含有一个或两个氮原子作为环成员的10元双环杂芳基，其中苯基、萘基和杂芳基可以选择性地被取代； R1为氯二氟甲基或三氟甲基； R2为可以选择性取代的芳基或可以选择性取代的杂芳基； n为0或1； 包括以下过程 (a-i)将式II化合物与硝基甲烷在手性催化剂存在下反应，得到式III化合物； 其中P、R1和R2如式I化合物中所定义； (a-ii)将式III化合物还原环化，得到式I化合物。 本发明还提供了用于合成式(I)化合物的过程的中间体。
• DIHYDROFURAN DERIVATIVES AS INSECTICIDAL COMPOUNDS
  申请人：El Qacemi Myriem

  公开号：US20120329769A1

  公开（公告）日：2012-12-27

  The present invention relates to compounds of formula (I) wherein Q is Q1 or Q2 P is P1, heterocyclylor heterocyclyl substituted by one to five Z; and wherein A 1 , A 2 , A 3 , A 4 , G 1 , Y 1 , Z, R 1 , R 2 , R 3 and R 4 are as defined in claim 1 ; or a salt or N-oxide thereof. Furthermore, the present invention relates to processes and intermediates for preparing compounds of formula (I), to insecticidal, acaricidal, nematicidal and molluscicidal compositions comprising the compounds of formula (I) and to methods of using the compounds of formula (I) to control insect, acarine, nematode and mollusc pests.

  本发明涉及式(I)的化合物，其中Q为Q1或Q2，P为P1，杂环烷基或被1至5个Z取代的杂环烷基；以及其中A1、A2、A3、A4、G1、Y1、Z、R1、R2、R3和R4如权利要求1所定义；或其盐或N-氧化物。此外，本发明涉及制备式(I)化合物的过程和中间体，含有式(I)化合物的杀虫剂、杀螨剂、杀线虫剂和杀软体动物剂组合物，以及使用式(I)化合物控制昆虫、螨虫、线虫和软体动物害虫的方法。
• New Application of Heterocyclic Diazonium Salts: Synthesis of New Pyrazolo[3,4‐<i>d</i>][1,2,3]triazin‐4‐ones
  作者：Elizabeth L. Moyano、Juan Pablo Colomer、Gloria I. Yranzo

  DOI：10.1002/ejoc.200701109

  日期：2008.7

  7-Substituted 3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-ones 2a–d were conveniently prepared by direct diazotization of 5-aminopyrazole-4-carbonitriles 1a–d in HCl media. Different reaction conditions and the effects of substituents on N-1 of the pyrazole ring were studied. A possible mechanistic exlpanation of the observed process is proposed. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim

  7-取代的 3,7-二氢-4H-吡唑并[3,4-d][1,2,3]triazin-4-ones 2a-d 可方便地通过 5-氨基吡唑-4-腈 1a-的直接重氮化制备d 在 HCl 介质中。研究了不同反应条件和取代基对吡唑环N-1的影响。提出了对观察到的过程的可能的机械解释。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)
• Substituted imidazoles as bombesin receptor subtype-3 modulators
  申请人：Dobbelaar Peter H.

  公开号：US20100204236A1

  公开（公告）日：2010-08-12

  Certain novel substituted imidazoles are ligands of the human bombesin receptor and, in particular, are selective ligands of the human bombesin receptor subtype-3 (BRS-3). They are therefore useful for the treatment, control, or prevention of diseases and disorders responsive to the modulation of BRS-3, such as obesity, and diabetes.

  某些新型取代咪唑是人类炸弹肽受体的配体，特别是人类炸弹肽受体亚型-3（BRS-3）的选择性配体。因此，它们可用于治疗、控制或预防对BRS-3调节敏感的疾病和障碍，例如肥胖症和糖尿病。