2-ethoxycarbonyl-2-methyl-1-cyclohexylidenemalononitrile | 52903-66-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 2-ethoxycarbonyl-2-methyl-1-cyclohexylidenemalononitrile
• 英文别名: Ethyl 2-(dicyanomethylidene)-1-methylcyclohexane-1-carboxylate
• CAS: 52903-66-9
• 化学式: C₁₃H₁₆N₂O₂
• 分子量: 232.282
• InChiKey: JEERGNRJSPGINF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  73.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-ethoxycarbonyl-2-methyl-1-cyclohexylidenemalononitrile 在 吗啉 、 sulfur 作用下， 以 乙醇 为溶剂， 反应 5.0h， 以79%的产率得到ethyl (R,S)-2-amino-3-cyano-4-methyl-4,5,6,7-tetrahydrobenzothiophene-4-carboxylate
  参考文献：
  名称：

  Naumann; Bohm; Fuloep, Pharmazie, 1996, vol. 51, # 1, p. 4 - 6

  摘要：

  DOI：
• 作为产物：
  描述：

  2-环己酮甲酸乙酯 在 ammonium acetate 、 sodium hydride 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲苯 、 mineral oil 为溶剂， 反应 16.5h， 生成 2-ethoxycarbonyl-2-methyl-1-cyclohexylidenemalononitrile
  参考文献：
  名称：

  [EN] ANNULATED 2-AMINO-3-CYANO THIOPHENES AND DERIVATIVES FOR THE TREATMENT OF CANCER
  [FR] 2-AMINO-3-CYANO THIOPHÈNES ANNELÉS ET LEURS DÉRIVÉS POUR LE TRAITEMENT DU CANCER

  摘要：

  The present invention encompasses compounds of formula (V), wherein R1a, R1b, R2a, R2b, Z, R4, R5, R14, A, p, U, V and W have the meanings given in the claims and specification, their use as inhibitors of KRAS, pharmaceutical compositions and preparations containing such compounds and their use as medicaments/medical uses, especially as agents for treatment and/or prevention of oncological diseases.

  公开号：

  WO2023099592A1

文献信息

• Nitrile∁ketenimine tautomerism in substituted alkylidene malononitriles and alkylidene cyanoacetates
  作者：T.R. Kasturi、V.K. Sharma、A. Srinivasan、G. Subrahmanyam

  DOI：10.1016/0040-4020(73)80245-5

  日期：1973.12

  Several alkylidene malononitriles (1b,1d,1e,2b and4b) and alkylidene cyanoacetates (1a,2a and4a) studied exhibit a long wavelength UV absorption band around 355 nm which shows a hyperchromic effect in the presence of ethanolic alkali. This band has been assigned to the ketenimine tautomer (5). Addition of water to1b,1e and2b gives the corresponding pyridine diols (7a,7b and8a) respectively. Similarly

  研究的几种亚烷基丙二腈（1b，1d，1e，2b和4b）和亚烷基氰基乙酸酯（1a，2a和4a）在355 nm附近具有长波长紫外线吸收带，在乙醇碱存在下显示出增色作用。该带已被分配给酮亚胺互变异构体（5）。将水加到1b，1e和2b中分别得到相应的吡啶二醇（7a，7b和8a）。同样，在1e中添加乙醇和2b给出了相应的乙氧基吡啶衍生物（7c和8b）。讨论了这些化合物的形成机理。还讨论了分别从1b，1e和2b室温放置获得的1c，7c和10的结构以及形成机理。
• ANNULATED 2-AMINO-3-CYANO THIOPHENES AND DERIVATIVES FOR THE TREATMENT OF CANCER
  申请人：Boehringer Ingelheim International GmbH

  公开号：US20210380574A1

  公开（公告）日：2021-12-09

  The present invention encompasses compounds of formula (I) wherein R 1a , R 1b , R 2a , R 2b , Z, R 3 to R 5 , A, p, U, V, W, L and E have the meanings given in the claims and specification, their use as inhibitors of mutant Ras family proteins, pharmaceutical compositions and preparations containing such compounds and their use as medicaments/medical uses, especially as agents for treatment and/or prevention of oncological diseases.
• [EN] ANNULATED 2-AMINO-3-CYANO THIOPHENES AND DERIVATIVES FOR THE TREATMENT OF CANCER<br/>[FR] 2-AMINO-3-CYANOTHIOPHÈNES ANNELÉS ET DÉRIVÉS POUR LE TRAITEMENT DU CANCER
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2021245055A1

  公开（公告）日：2021-12-09

  The present invention encompasses compounds of formula (I), wherein R1a, R1b, R2a, R2b, Z, R3, R5, A, U, V, W, L and E have the meanings given in the claims and specification, their use as inhibitors of mutant Ras family proteins, pharmaceutical compositions and preparations containing such compounds and their use as medicaments/medical uses, especially as agents for treatment and/or prevention of oncological diseases.
• [EN] KRAS DEGRADING COMPOUNDS COMPRISING ANNULATED 2-AMINO-3-CYANO THIOPHENES<br/>[FR] COMPOSÉS DE DÉGRADATION DE KRAS COMPRENANT DES 2-AMINO-3-CYANO THIOPHÈNES ANNELÉS
  申请人：[en]BOEHRINGER INGELHEIM INTERNATIONAL GMBH

  公开号：WO2023099620A1

  公开（公告）日：2023-06-08

  The present invention relates to compounds and derivatives of formula (I) which target KRAS and can be useful as agents for treatment and/or prevention of oncological diseases.