1-isocyanato-2-methylcyclohexane | 51163-19-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1-isocyanato-2-methylcyclohexane
• 英文别名: 2-methylcyclohexyl isocyanate
• CAS: 51163-19-0
• 化学式: C₈H₁₃NO
• 分子量: 139.197
• InChiKey: VDVDIOHQFKXVFQ-UHFFFAOYSA-N

物化性质

• 沸点：
  182.2±9.0 °C(Predicted)
• 密度：
  1.04±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-isocyanato-2-methylcyclohexane 在 三氟化硼乙醚 叠氮基三甲基硅烷 作用下， 以 甲醇 为溶剂， 生成 1-(2-methylcyclohexyl)-5(4H)-tetrazolinone
  参考文献：
  名称：

  Tetrazolinones

  摘要：

  本发明揭示了一种杀草的四唑酮衍生物，其在稻田中选择性作用，其化学式为##STR1## 其中X代表C.sub.1-4烷基，n代表1、2、3或4，R.sup.1和R.sup.2各自独立地代表C.sub.1-6烷基，C.sub.2-4烯基，C.sub.2-6炔基，C.sub.3-8环烷基，芳基（可以选择性地被取代，其中取代基是从卤素，C.sub.1-4烷基，C.sub.1-2卤代烷基，C.sub.1-2卤代氧基烷基，C.sub.1-2卤代硫基烷基，酰基，硝基和氰基中选择的至少一个基团），或可以选择性地被卤素或R.sup.1和R.sup.2取代的芳基烷基，或R.sup.1和R.sup.2与它们所连接的N原子一起形成一个可以被取代的环状环。此外，本发明还揭示了制备式（I）化合物的有用中间体。

  公开号：

  US05605920A1
• 作为产物：
  描述：

  光气 、 2-甲基环己胺 以 甲苯 为溶剂， 反应 4.0h， 以100%的产率得到1-isocyanato-2-methylcyclohexane
  参考文献：
  名称：

  [EN] SELECTIVE INHIBITORS OF NLRP3 INFLAMMASOME
  [FR] INHIBITEURS SÉLECTIFS DE L'INFLAMMASOME NLRP3

  摘要：

  本公开涉及式(I)化合物：(I)；及其药用可接受盐、药物组合物、使用方法和制备方法。所公开的化合物可用于通过抑制炎症小体来抑制IL-1家族细胞因子的成熟，并可用于治疗炎症小体活性涉及的疾病，如自炎性和自身免疫疾病以及癌症。

  公开号：

  WO2019025467A1

文献信息

• Discovery of 6-Phenylhexanamide Derivatives as Potent Stereoselective Mitofusin Activators for the Treatment of Mitochondrial Diseases
  作者：Xiawei Dang、Lihong Zhang、Antonietta Franco、Jiajia Li、Agostinho G. Rocha、Sriram Devanathan、Roland E. Dolle、Peter R. Bernstein、Gerald W. Dorn

  DOI：10.1021/acs.jmedchem.0c00366

  日期：2020.7.9

  Charcot-Marie-Tooth disease type 2A (CMT2A), for which there is currently no treatment. Small-molecule activators of MFN1 and MFN2 enhance mitochondrial fusion and offer promise as therapy for this condition, but prototype compounds have poor pharmacokinetic properties. Herein, we describe a rational design of a series of 6-phenylhexanamide derivatives whose pharmacokinetic optimization yielded a 4-hydroxycyclohexyl

  线粒体融合蛋白线粒体融合素（MFN）2的突变会导致慢性神经退行性疾病2型Charcot-Marie-Tooth病（CMT2A），目前尚无治疗方法。MFN1和MFN2的小分子激活剂可增强线粒体融合，并有望作为治疗该病的方法，但原型化合物的药代动力学性能较差。在这里，我们描述了一系列6-苯基己酰胺衍生物的合理设计，其药代动力学优化产生了4-羟基环己基类似物13，具有临床前候选药物的效力，选择性和口服生物利用度。研究13顺式-和反式-4-羟基环己基异立体异构体意外地揭示了反式13B的功能和蛋白质结合。临床上对13B的吸收，分布，代谢和排泄（ADME）和体内靶标参与研究支持进一步开发6-苯基己酰胺衍生物作为人类CMT2A的治疗剂。
• 5-Fluorouracil Derivatives. XXII. Synthesis and Antitumor Activities of 1-Carbamoyl-5-fluorouracils.
  作者：Shoichiro OZAKI、Xiangzheng KONG、Yutaka WATANABE、Tomonori HOSHIKO、Toshikazu KOGA、Tomio OGASAWARA、Tsuneharu TAKIZAWA、Hiroshi FUJISAWA、Masaaki IIGO、Akio HOSHI

  DOI：10.1248/cpb.45.1372

  日期：——

  Fifty-four 1-carbamoyl-5-fluorouracils were synthesized from 5-fluorouracil and isocyanate or amine. Antitumor activity was tested in the L-1210 tumor system, and 11 compounds gave better values of therapeutic ratio than HCFU (1-hyxylcarbamoyl-5-fluorouracil). 1-(4-Methoxycyclohexylcarbamoyl)-5-fluorouracil gave the best result.

  从5-氟尿嘧啶和异氰酸酯或胺合成了54个1-羧酰胺基-5-氟尿嘧啶。在L-1210瘤株体系中测试了其抗肿瘤活性,有11个化合物的治疗比值优于HCFU(1-羟基羰酰胺基-5-氟尿嘧啶)。其中1-(4-甲氧基环己基羰酰胺基)-5-氟尿嘧啶的效果最佳。
• [EN] TRIAZOLONE COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS DE TRIAZOLONE ET LEURS UTILISATIONS
  申请人：INCEPTION 2 INC

  公开号：WO2015035059A1

  公开（公告）日：2015-03-12

  The invention disclosed herein is directed to compounds of Formula (la) and (lb) and pharmaceutically acceptable salts thereof, which are useful in the treatment of prostate, breast, colon, pancreatic, human chronic lymphocyticδ leukemia, melanoma and other cancers. The invention also comprises pharmaceutical compositions comprising a therapeutically effective amount of compound of Formula (la) or (lb), or a pharmaceutically acceptable salt thereof. The invention disclosed herein is also directed to methods of treating prostate, breast, ovarian, liver, kidney, colon, pancreatic, human chronic lymphocytic leukemia, melanoma and other cancers. The invention disclosed herein is further directed to methods of treating prostate, breast, colon, pancreatic, chronic lymphocytic leukemia, melanoma and other cancers comprising administration of a therapeutically effective amount of a compound which is a dual antagonist of PPARα and PPARδ. The compounds and pharmaceutical compositions of the invention are also useful in the treatment of viral infections, such as HCV infections and HIV infections. The invention disclosed herein is also directed to a methods of preventing the onset of and/or recurrence of acute and chronic myeloid leukemia, as well as other cancers, comprising administration of a herapeutically effective amount of a dual antagonist of PPARα and PPARδ.

  本发明涉及式（Ia）和（Ib）化合物及其药学上可接受的盐，用于治疗前列腺、乳腺、结肠、胰腺、人类慢性淋巴细胞白血病、黑色素瘤和其他癌症。该发明还包括含有式（Ia）或（Ib）化合物或其药学上可接受的盐的治疗有效量的药物组合物。本发明还涉及治疗前列腺、乳腺、卵巢、肝脏、肾脏、结肠、胰腺、人类慢性淋巴细胞白血病、黑色素瘤和其他癌症的方法。本发明还涉及治疗前列腺、乳腺、结肠、胰腺、慢性淋巴细胞白血病、黑色素瘤和其他癌症的方法，包括给予对PPARα和PPARδ具有双重拮抗作用的化合物的治疗有效量。本发明的化合物和药物组合物还可用于治疗病毒感染，如HCV感染和HIV感染。本发明还涉及一种预防急性和慢性骨髓性白血病以及其他癌症发作和/或复发的方法，包括给予对PPARα和PPARδ具有双重拮抗作用的化合物的治疗有效量。
• Novel guanidinobenzamides
  申请人：——

  公开号：US20020137939A1

  公开（公告）日：2002-09-26

  Compounds of formula IA and IB are new 1 where the variables R 1 through R 10 have the values set forth herein. Such compounds have use in treating diseases such as obesity and type II diabetes, and may be provided as pharmaceutical formulations in conjunction with a pharmaceutically acceptable carrier.

  公式IA和IB的化合物是新的，其中变量R1到R10具有以下数值。这些化合物在治疗肥胖和2型糖尿病等疾病方面具有用途，并可作为与药学上可接受的载体结合的药物制剂提供。
• Phosphorus containing materials, their preparation and use
  申请人：——

  公开号：US20040026671A1

  公开（公告）日：2004-02-12

  There is described a co-polymerisable phosphorus containing polymer precursor which comprises: a) a polymerisable unsaturated bond; b) a oxycarbonyl or iminocarbony group; and c) a free hydroxy group or a functional group obtainable by reaction of a free hydroxy group with a suitable electrophile; and d) a terminal phosphorus and oxygen containing group located at the end of a carbon chain and comprising at least one group selected from: hydroxy phosphorus and an optionally substituted hydrocarbyl group attached to a phosphorus atom through an oxy group; where the polymer precursor: is substantially free of halo comprising species; has a molecular weight (Mn if a polymer) of from about 200 to about 5,000 daltons; and optionally, has a Hoppler viscosity measured at 25° C. of less than about 14,000 mPa.s. These polymer precursors are obtainable as the product of a reaction between an optionally substituted terminal phosphate or H-phosphonate ester and compound comprising at least one oxiranyl, preferably epoxy, ring adjacent an alkylidenylcarbonyloxy group. The polymer precursors can be copolymerised with other monomers to produce copolymers such as phosphorus containing polyurethanes which for example have use as flame retardants, anti-corrosives, pigment dispersants and/or adhesion promoters.

  描述了一种共聚磷含量聚合物前体，其包括：a）可聚合不饱和键；b）氧羰基或亚氨基羰基团；c）自由羟基或可通过与适当电子亲合剂反应获得的功能基团；以及d）位于碳链末端的含磷氧基团，包括至少一种从羟基磷和可选取代的烃基团通过氧基连接到磷原子的团；其中，聚合物前体：基本上不含卤素物种；分子量（如果是聚合物，则为Mn）为约200至约5,000道尔顿；可选地，在25℃下测得的霍普勒黏度小于约14,000mPa.s。这些聚合物前体可作为可选取代的末端磷酸盐或H-膦酸酯与至少一个邻接烷基烯基羰酰氧基团的化合物之间反应的产物获得。聚合物前体可以与其他单体共聚，以产生诸如含磷聚氨酯等共聚物，例如用作阻燃剂、防腐剂、颜料分散剂和/或粘接剂。