Octancarbonsaeurenitril-3 | 140238-70-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: Octancarbonsaeurenitril-3
• 英文别名: Octan-3-carbonsaeure-nitril；3-Cyan-octan；2-ethyl-heptanenitrile；2-Ethylheptanenitrile
• CAS: 140238-70-6
• 化学式: C₉H₁₇N
• 分子量: 139.241
• InChiKey: SMHORIXQSMDYEY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  10
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  Octancarbonsaeurenitril-3 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 以81%的产率得到2-ethylhexylamine
  参考文献：
  名称：

  Supramolecular Balance: Using Cooperativity To Amplify Weak Interactions

  摘要：

  Gathering precise knowledge on weak supramolecular interactions is difficult yet is of utmost importance for numerous scientific fields, including catalysis, crystal engineering, ligand binding, and protein folding. We report on a combined theoretical and experimental approach showing that it is possible to vastly improve the sensitivity of current methods to probe weak supramolecular interactions in solution. The concept consists of using a supramolecular platform involving a highly cooperative configurational transition, the perturbation of which (by the modification of the molecular building blocks) can be monitored in a temperature scanning experiment. We tested this concept with a particular bisurea platform, and our first results show that it is possible to detect the presence of interaction differences as low as 60 J/mol, which may be due to steric repulsion between vinyl and alkyl groups or may be the result of solvation effects.

  DOI：

  10.1021/ja105717u
• 作为产物：
  描述：

  丁腈 、 1-溴戊烷 在 lithium diisopropyl amide 作用下， 反应 2.0h， 以72%的产率得到Octancarbonsaeurenitril-3
  参考文献：
  名称：

  Supramolecular Balance: Using Cooperativity To Amplify Weak Interactions

  摘要：

  Gathering precise knowledge on weak supramolecular interactions is difficult yet is of utmost importance for numerous scientific fields, including catalysis, crystal engineering, ligand binding, and protein folding. We report on a combined theoretical and experimental approach showing that it is possible to vastly improve the sensitivity of current methods to probe weak supramolecular interactions in solution. The concept consists of using a supramolecular platform involving a highly cooperative configurational transition, the perturbation of which (by the modification of the molecular building blocks) can be monitored in a temperature scanning experiment. We tested this concept with a particular bisurea platform, and our first results show that it is possible to detect the presence of interaction differences as low as 60 J/mol, which may be due to steric repulsion between vinyl and alkyl groups or may be the result of solvation effects.

  DOI：

  10.1021/ja105717u

文献信息

• [EN] PHENOXYTRIAZOLES<br/>[FR] PHÉNOXYTRIAZOLES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2018087018A1

  公开（公告）日：2018-05-17

  The present invention relates to a compound of formula I, HetAr is a five or six membered heteroaryl group, selected from wherein R1 is hydrogen, halogen, lower alkyl, lower alkoxy or lower alkyl substituted by halogen, and may be the same or different, if two R1 occur; R2 is lower alkyl or a mono- or polydeutered derivative thereof, lower alkyl substituted by halogen or lower alkoxy, lower alkenyl unsubstituted or substituted by halogen, cycloalkyl or CH2-cycloalkyl unsubstituted or substituted by halogen, heterocycloalkyl or CH2-heterocycloalkyl unsubstituted or substituted by lower alkyl; R3 is halogen, lower alkyl, lower alkyl substituted by halogen, lower alkoxy substituted by halogen or S(0)2-lower alkyl; n is 1, 2 or 3; if n is >1, then R3 may be the same or different; or to a pharmaceutically active acid addition salt thereof, to a racemic mixture or to its corresponding enantiomer and/or an optical isomer and/or stereoisomer thereof. The compounds may be used for the treatment of Alzheimer's disease, cerebral amyloid angiopathy, hereditary cerebral hemorrhage with amyloidosis, Dutch-type (HCHWA-D), multi-infarct dementia, dementia pugilistica or Down syndrome.

  本发明涉及一种具有式I的化合物，其中HetAr是选择自的五元或六元杂环芳基，其中R1是氢、卤素、较低烷基、较低烷氧基或被卤素取代的较低烷基，且可以相同或不同，如果存在两个R1；R2是较低烷基或其单重或多重氘代衍生物，被卤素取代的较低烷基或较低烷氧基，未取代或被卤素取代的较低烯基，未取代或被卤素取代的环烷基或CH2-环烷基，未取代或被卤素取代的杂环烷基或 -杂环烷基，被较低烷基取代的卤素、较低烷基、被卤素取代的较低烷基、被卤素取代的较低烷氧基或S(0)2-较低烷基；n为1、2或3；如果n>1，则R3可以相同或不同；或其药学活性酸盐，或其外消旋混合物，或其对映体和/或光学异构体和/或立体异构体。这些化合物可用于治疗阿尔茨海默病、脑淀粉样血管病、遗传性脑出血伴淀粉样变性、荷兰型（HCHWA-D）、多梗死性痴呆、拳击性痴呆或唐氏综合征。
• [EN] Process for the Catalytic Reversible Alkene-Nitrile Interconversion<br/>[FR] PROCÉDÉ D'INTERCONVERSION RÉVERSIBLE CATALYTIQUE ENTRE GROUPEMENTS ALCÈNE ET NITRILE
  申请人：STUDIENGESELLSCHAFT KOHLE MBH

  公开号：WO2017093149A1

  公开（公告）日：2017-06-08

  The present invention refers to processes for catalytic reversible alkene-nitrile interconversion through controllable HCN-free transfer hydrocyanation.

  本发明涉及通过可控的无氰化氢转移氢氰化反应进行催化可逆烯烃-腈互变的过程。
• [EN] BRIDGED PIPERIDINE DERIVATIVES<br/>[FR] DÉRIVÉS DE PIPÉRIDINE PONTÉS
  申请人：HOFFMANN LA ROCHE

  公开号：WO2017042114A1

  公开（公告）日：2017-03-16

  The present invention relates to compounds of formula (I); hetaryl is a five membered heteroaryl group, containing 1 to 3 heteroatoms, selected from O, S or N; R1 is hydrogen, halogen, lower alkyl, lower alkoxy, lower alkyl substituted by halogen, S-lower alkyl substituted by halogen or lower alkoxy substituted by halogen, or two neighboring carbon atoms may form on phenyl an additional ring containing -O-CH2-O-; n is 1 to 5; R2 is hydrogen or lower alkyl substituted by halogen; R3 is hydrogen or lower alkyl substituted by halogen; or to pharmaceutically active acid addition salts thereof, to racemic mixtures or to its corresponding enantiomers or optical isomers or stereoisomers thereof. The compounds may be used for the treatment of Alzheimer's disease, cerebral amyloid angiopathy, hereditary cerebral hemorrhage with amyloidosis, Dutch-type (HCHWA-D), multi-infarct dementia, dementia pugilistica or Down syndrome.

  本发明涉及式(I)的化合物；hetaryl是一个含有1至3个杂原子（O、S或N）的五元杂芳基团；R1是氢、卤素、低碳链烷基、低碳链烷氧基、被卤素取代的低碳链烷基、被卤素取代的S-低碳链烷基或被卤素取代的低碳链烷氧基，或者邻近的两个碳原子可在苯基上形成一个含有-O-CH2-O-的额外环；n为1至5；R2是氢或被卤素取代的低碳链烷基；R3是氢或被卤素取代的低碳链烷基；或其药用酸加合物、消旋混合物、对映体或光学异构体或立体异构体。这些化合物可用于治疗阿尔茨海默病、脑淀粉样血管病、遗传性脑出血伴淀粉样病变的荷兰型（HCHWA-D）、多梗塞性痴呆、拳击性痴呆或唐氏综合征。
• Ni-Catalyzed Isomerization–Hydrocyanation Tandem Reactions: Access to Linear Nitriles from Aliphatic Internal Olefins
  作者：Jihui Gao、Jie Ni、Rongrong Yu、Gui-Juan Cheng、Xianjie Fang

  DOI：10.1021/acs.orglett.0c04007

  日期：2021.1.15

  A highly regioselective nickel-based catalyst system for the isomerization/hydrocyanation of aliphatic internal olefins is described. This benign tandem reaction provides facile access to a wide variety of aliphatic nitriles in good yields with excellent regioselectivities. Thanks to Lewis acid-free conditions, the protocol features board functional groups tolerance, including secondary amine and unprotected

  描述了用于脂肪族内烯烃的异构化/氢氰化的高度区域选择性的镍基催化剂体系。这种良性串联反应可轻松获得各种脂肪族腈，且产率高，具有良好的区域选择性。由于无路易斯酸条件，该方案具有电路板官能团的耐受性，包括仲胺和未保护的醇基。
• OXAZOLE COMPOUND AS MULTI-TARGETED INHIBITOR OF IRAK4 AND BTK
  申请人：Medshine Discovery Inc.

  公开号：EP3998264A1

  公开（公告）日：2022-05-18

  Provided are a class of multi-targeted inhibitors of IRAK4 and BTK, and the use thereof in preparing a drug for treating IRAK4- and BTK-related diseases. The present invention specifically relates to the compounds represented by formula (II), isomers thereof or pharmaceutically acceptable salts thereof.

  提供了一类多靶点抑制剂，可以同时抑制IRAK4和BTK，并且可以用于制备治疗IRAK4和BTK相关疾病的药物。本发明具体涉及由式（II）表示的化合物，其异构体或药学上可接受的盐。