3-Trifluormethyl-phenylcyanat | 1132-12-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-Trifluormethyl-phenylcyanat
• 英文别名: 3-(Trifluoromethyl)phenyl cyanate；[3-(trifluoromethyl)phenyl] cyanate
• CAS: 1132-12-3
• 化学式: C₈H₄F₃NO
• 分子量: 187.121
• InChiKey: CMHBPGYKMXHYBG-UHFFFAOYSA-N

物化性质

• 沸点：
  55 °C(Press: 1.5 Torr)
• 密度：
  1.333±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-Trifluormethyl-phenylcyanat 在 硫化氢 、 三乙胺 作用下， 以 乙醚 为溶剂， 反应 5.5h， 生成 5-(3-trifluoromethylphenoxy)-1,2,4-dithiazole-3-one
  参考文献：
  名称：

  Synthesis and structure of substituted 5-phenoxy-1,2,4-dithiazole-3-ones

  摘要：

  AbstractSeven new substituted 5‐phenoxy‐1,2,4‐dithiazole‐3‐ones were prepared in modest yield (53–76%) from corresponding O‐phenyl thiocarbamates and chlorocarbonylsulfenyl chloride in dry ether at −10 °C. All of the compounds were characterized by NMR and elemental analysis and some of them by X‐ray diffraction. Preliminary kinetic measurements showed that the parent 5‐phenoxy‐1,2,4‐dithiazole‐3‐one is a very efficient sulfurizing agent toward triphenyl phosphite. J. Heterocyclic Chem., (2011)

  DOI：

  10.1002/jhet.717
• 作为产物：
  描述：

  间三氟甲基苯酚 、 氯化氰 在 三乙胺 作用下， 生成 3-Trifluormethyl-phenylcyanat
  参考文献：
  名称：

  Grigat,E.; Puetter,R., Chemische Berichte, 1964, vol. 97, p. 3012 - 3017

  摘要：

  DOI：

文献信息

• [DE] HETEROCYCLYL-SUBSTITUIERTE DIHYDROCHINAZOLINE UND IHRE VERWENDUNG ALS ANTIVIRALE MITTEL<br/>[EN] HETEROCYCLYL-SUBSTITUTED DIHYDROQUINAZOLINES AND USE THEREOF AS AN ANTIVIRAL AGENT<br/>[FR] DIHYDROQUINAZOLINES SUBSTITUEES PAR HETEROCYCLYLE ET LEUR UTILISATION COMME ANTIVIRAUX
  申请人：BAYER HEALTHCARE AG

  公开号：WO2004099212A1

  公开（公告）日：2004-11-18

  Die Erfindung betrifft Heterocyclyl-substituierte Dihydrochinazoline der Formel (I) und Verfahren zu ihrer Herstellung sowie ihre Verwendung zur Herstellung von Arzneimitteln zur Behandlung und/oder Prophylaxe von Krankheiten, insbesondere zur Verwendung als antivirale Mittel, insbesondere gegen Cytomegaloviren.

  这项发明涉及式(I)的杂环取代二氢喹啉，以及其制备方法和用途，用于制备用于治疗和/或预防疾病的药物，特别是用作抗病毒药物，特别是对抗巨细胞病毒。
• METHOD FOR PRODUCING CYANOGEN-HALIDE, CYANATE ESTER COMPOUND AND METHOD FOR PRODUCING THE SAME, AND RESIN COMPOSITION
  申请人：MITSUBISHI GAS CHEMICAL COMPANY, INC.

  公开号：US20150299110A1

  公开（公告）日：2015-10-22

  A method for efficiently producing a cyanogen halide with suppressed side effects, and a method for producing a high-purity cyanate ester compound at a high yield includes contacting a halogen molecule with an aqueous solution containing hydrogen cyanide and/or a metal cyanide, so that the hydrogen cyanide and/or the metal cyanide is allowed to react with the halogen molecule in the reaction solution to obtain the cyanogen halide, wherein more than 1 mole of the hydrogen cyanide or the metal cyanide is used based on 1 mole of the halogen molecule, and when an amount of substance of an unreacted hydrogen cyanide or an unreacted metal cyanide is defined as mole (A) and an amount of substance of the generated cyanogen halide is defined as mole (B), the reaction is terminated in a state in which (A):(A)+(B) is between 0.00009:1 and 0.2:1.

  一种用于高效生产抑制副作用的氰卤化物，以及以高收率生产高纯度氰酸酯化合物的方法包括将卤素分子与含有氢氰酸和/或金属氰化物的水溶液接触，使得氢氰酸和/或金属氰化物与卤素分子在反应溶液中发生反应以获得氰卤化物，其中基于1摩尔卤素分子使用超过1摩尔的氢氰酸或金属氰化物，当未反应的氢氰酸或未反应的金属氰化物的物质量定义为摩尔(A)，生成的氰卤化物的物质量定义为摩尔(B)，反应在(A)：(A)+(B)介于0.00009:1和0.2:1之间的状态中终止。
• 3-ACETYLENYL-PYRAZOLE-PYRIMIDINE DERIVATIVE, AND PREPARATION METHOD THEREFOR AND USES THEREOF
  申请人：Si Chuan University

  公开号：US20170305920A1

  公开（公告）日：2017-10-26

  The present invention relates to the field of chemical and medicine, more particularly, 3-ethynylpyrazolopyrimidine derivatives and their preparation methods and uses. The invention provides a 3-ethynylpyrazolopyrimidine derivative, and the structure is shown in formula I. The present invention also provides preparation methods and use of 3-ethynylpyrazolopyrimidine derivatives, comprising the compounds and derivatives, and their pharmaceutical compositions for the use of the treatment and prevention of tumors.

  本发明涉及化学和药物领域，更具体地涉及3-乙炔吡唑吡嘧啶衍生物及其制备方法和用途。该发明提供了一种3-乙炔吡唑吡嘧啶衍生物，其结构如公式I所示。本发明还提供了3-乙炔吡唑吡嘧啶衍生物的制备方法和用途，包括该化合物和衍生物，以及它们的药物组合物，用于治疗和预防肿瘤。
• BICYCLIC COMPOUNDS AND THEIR USES AS DUAL C-SRC / JAK INHIBITORS
  申请人：Mc Allister Andrès

  公开号：US20130143895A1

  公开（公告）日：2013-06-06

  The present invention relates to substituted aromatic bicyclic compounds containing pyrimidine and pyridine rings of formula (I) having the structure as well as pharmaceutically acceptable salts thereof. The compounds of the present invention are useful as tyrosine kinase inhibitors, preferably SRC family kinases (SFKs) inhibitors, in particular as multi SFK/JAK. kinases inhibitors and even preferably as dual c-SRC/JAK kinases inhibitors, thereby inhibiting the STAT3 activation and therefore abnormal growth of particular cell types. Notably, the compounds of the present invention are useful for the treatment or inhibition of certain diseases that are the result of deregulation of STAT3.

  本发明涉及公式（I）的含有嘧啶和吡啶环的取代芳香族双环化合物及其药学上可接受的盐。本发明的化合物可用作酪氨酸激酶抑制剂，优选为SRC家族激酶（SFKs）抑制剂，特别是作为多种SFK/JAK激酶抑制剂，更优选作为双重c-SRC/JAK激酶抑制剂，从而抑制STAT3的活化，因此抑制特定细胞类型的异常生长。值得注意的是，本发明的化合物可用于治疗或抑制由STAT3失调引起的某些疾病。
• AZAINDOLE DERIVATIVES AS INHIBITORS OF PROTEIN KINASES
  申请人：ORIBASE PHARMA

  公开号：US20150353540A1

  公开（公告）日：2015-12-10

  The present invention relates to compounds of the following formula (I) and/or the pharmaceutically acceptable addition salts, solvates, enantiomers, diastereoisomers thereof, as well as mixtures thereof. The subject matter of the present invention thus also includes the preparation of compounds of formula (I), their uses, in particular in the inhibition of protein kinases which are implicated for example in numerous diseases such as cancers or immune system disorders.

  本发明涉及以下式(I)化合物及/或其药学上可接受的加合物、溶剂化物、对映体、非对映异构体以及它们的混合物。因此，本发明的主题还包括制备式(I)化合物、它们的用途，特别是在抑制蛋白激酶方面的应用，这些蛋白激酶例如与许多疾病（如癌症或免疫系统紊乱）有关。