2,2-dibutylhexanenitrile | 4388-90-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2,2-dibutylhexanenitrile
• 英文别名: 5-Butyl-5-cyannonan；2,2-dibutyl-hexanenitrile；2,2-Dibutyl-hexannitril；2,2-Dibutyl-hexansaeurenitril；5-Cyano-5-n-butyl-nonan；Tri-n-butylacetonitril
• CAS: 4388-90-3
• 化学式: C₁₄H₂₇N
• 分子量: 209.375
• InChiKey: WQLFIBRQIBBUHS-UHFFFAOYSA-N

物化性质

• 沸点：
  126-128 °C(Press: 4.6 Torr)
• 密度：
  0.827±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  15
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2926909090

反应信息

• 作为反应物：
  描述：

  2,2-dibutylhexanenitrile 在 nickel kieselguhr 作用下， 生成 2,2-dibutyl-hexylamine
  参考文献：
  名称：

  DE688219

  摘要：

  公开号：
• 作为产物：
  描述：

  正溴丁烷 、 2-butylhexanenitrile 在 sodium amide 、 甲苯 作用下， 生成 2,2-dibutylhexanenitrile
  参考文献：
  名称：

  Murayama, Chemical and pharmaceutical bulletin, 1958, vol. 6, p. 186,190

  摘要：

  DOI：

文献信息

• [EN] HETEROAROMATIC DERIVATIVES AS NIK INHIBITORS<br/>[FR] DÉRIVÉS HÉTÉROAROMATIQUES EN TANT QU'INHIBITEURS DE NIK
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2018002217A1

  公开（公告）日：2018-01-04

  The present invention relates to pharmaceutical agents useful for therapy and/or prophylaxis in a mammal, and in particular to inhibitors of NF-κB-inducing kinase (NIK - also known as MAP3K14) useful for treating diseases such as cancer, inflammatory disorders, metabolic disorders and autoimmune disorders. The invention is also directed to pharmaceutical compositions comprising such compounds, and to the use of such compounds or pharmaceutical compositions for the prevention or treatment of diseases such as cancer, inflammatory disorders, metabolic disorders including obesity and diabetes, and autoimmune disorders.

  本发明涉及对哺乳动物疗法和/或预防有用的药物，特别是对NF-κB诱导激酶（NIK - 也称为MAP3K14）的抑制剂，用于治疗癌症、炎症性疾病、代谢性疾病和自身免疫性疾病。该发明还涉及包含这些化合物的药物组合物，以及利用这些化合物或药物组合物预防或治疗癌症、炎症性疾病、包括肥胖和糖尿病在内的代谢性疾病以及自身免疫性疾病。
• Organometallic Lewis Acids, Part LXII. Chiral Carbonyl-Cyclopentadienyl-Triphenylphosphine-Iron and -Ruthenium Complexes with Tertiary Nitriles [Cp<i>M</i>(CO)(PPh₃)(N≡C-C<i>R</i>¹<i>R</i>²<i>R</i>³)]⁺BF₄^-(<i>M</i>= Fe, Ru)
  作者：Christopher U. Missling、Karlheinz Sünkel、Heinz Langhals、Wolfgang Beck

  DOI：10.1002/zaac.201700235

  日期：2017.11.2

  acetonitrile, primary and secondary nitriles, using alkylbromides and sodium amide in liquid ammonia. By reaction of the in situ formed organometallic Lewis acids [CpM(CO)(PPh3)](+) (M = Fe, Ru) with the novel tertiary nitriles, the complexes [CpM(CO)(PPh3)(NC C-(CRRR3)-R-1-R-2]BF4 were obtained. A di-iron complex was formed with 1,6-dicyanohexane.

  在液氨中使用烷基溴和氨基钠，通过乙腈、伯腈和仲腈的烷基化合成了一系列叔腈。通过原位形成的有机金属路易斯酸 [CpM(CO)(PPh3)](+) (M = Fe, Ru) 与新型叔腈反应，复合物 [CpM(CO)(PPh3)(NC C-(得到CRRR3)-R-1-R-2]BF4，与1,6-二氰基己烷形成二铁络合物。
• BICYCLIC NITROGEN-CONTAINING AROMATIC HETEROCYCLIC AMIDE COMPOUND
  申请人：ASTELLAS PHARMA INC.

  公开号：US20150266869A1

  公开（公告）日：2015-09-24

  [Problem] A compound which is useful as an agent for treating breast cancer is provided. [Means for Solution] As a result of intensive studies on a compound having a Complex I inhibitory effect and an AMPK activation effect, the present inventors found that a bicyclic nitrogen-containing aromatic heterocyclic amide compounds of the present invention has an excellent Complex I inhibitory effect and the AMPK activation effect, furthermore, has a cell proliferation inhibitory effect with respect to not only human PIK3CA mutation-positive breast cancer cell lines in which MCT4 is not expressed but also human breast cancer cell lines which do not have mutation of PIK3CA in which MCT4 is not expressed, and exhibits an anti-tumor effect in a human PIK3CA mutation-positive breast cancer cell line MDA-MB-453 cell in a cancer-bearing mouse in which the MCT4 is not expressed, thereby completing the present invention. A bicyclic nitrogen-containing aromatic heterocyclic amide compound of the present invention can be used as an agent for treating breast cancer, in particular, breast cancer in which the MCT4 is not expressed, and among others, PIK3CA mutation-positive breast cancer in which the MCT4 is not expressed.

  提供一种作为治疗乳腺癌药物的化合物。通过对具有复合I抑制作用和AMPK激活作用的化合物进行深入研究，本发明人发现，本发明的含有双环氮杂芳香族酰胺化合物具有优异的复合I抑制作用和AMPK激活作用，此外，对于不仅在其中MCT4不表达的人类PIK3CA突变阳性乳腺癌细胞系，还对于其中MCT4不表达的不具有PIK3CA突变的人类乳腺癌细胞系，具有细胞增殖抑制作用，并在MCT4不表达的癌症携带小鼠的人类PIK3CA突变阳性乳腺癌细胞系MDA-MB-453细胞中表现出抗肿瘤作用，从而完成了本发明。本发明的含有双环氮杂芳香族酰胺化合物可用作治疗乳腺癌的药物，尤其是MCT4不表达的乳腺癌，以及其他MCT4不表达的PIK3CA突变阳性乳腺癌。
• [EN] TREATMENT OF HEMATOLOGICAL MALIGNANCIES WITH INHIBITORS OF MENIN<br/>[FR] TRAITEMENT DE MALIGNITÉS HÉMATOLOGIQUES PAR DES INHIBITEURS DE MÉNINE
  申请人：KURA ONCOLOGY INC

  公开号：WO2022086986A1

  公开（公告）日：2022-04-28

  The present disclosure provides methods for treating hematological malignancies using menin inhibitors. Compositions for use in these methods are also provided.

  本公开提供使用Menin抑制剂治疗血液系统恶性肿瘤的方法。还提供用于这些方法的组合物。
• Triazole Derivatives and their production
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0884311A2

  公开（公告）日：1998-12-16

  A compound of formula (I) or a salt thereof is useful as an intermediate for producing antifungal imidazolone or imidazolidinone with advantages from the industrial point of view. wherein Ar is a phenyl group which may be substituted; R1 is a hydrogen atom or lower alkyl; R2 is an aliphatic or aromatic hydrocarbon group which may be substituted or an aromatic heterocyclic group which may be substituted; R3 is a group of the formula -CH2Y (wherein Y is a hydroxyl group or a halogen atom) or a formyl group which may be protected.

  式(I)化合物或其盐可作为生产抗真菌咪唑啉酮或咪唑啉酮的中间体，具有工业优势。 其中 Ar 为可被取代的苯基；R1 为氢原子或低级烷基；R2 为可被取代的脂肪族或芳香族烃基或可被取代的芳香族杂环基；R3 为式 -CH2Y 的基团（其中 Y 为羟基或卤原子）或可被保护的甲酰基。