α-Nitroso-toluol | 45702-21-4

• 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: α-Nitroso-toluol
• 英文别名: (Nitrosomethyl)benzene；nitrosomethylbenzene
• CAS: 45702-21-4
• 化学式: C₇H₇NO
• 分子量: 121.139
• InChiKey: VBXAEFHLULAXHG-UHFFFAOYSA-N

物化性质

• 沸点：
  174.2±19.0 °C(Predicted)
• 密度：
  1.02±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 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：

  α-Nitroso-toluol 以 氘代二甲亚砜 为溶剂， 生成 苯甲醛肟
  参考文献：
  名称：

  关于邻碘氧苯甲酸（IBX）氧化羟胺

  摘要：

  作为合成中碘的特别战略现代战略的一部分出版 抽象的 邻碘氧苯甲酸（IBX）被证实是氧化羟胺的有力工具。该合成路线被证明是有效和用户友好的，并且被用于各种碳水化合物衍生的N，N-二取代羟胺（环状，无环和官能化的），从而以良好的产率和区域选择性提供了相应的硝酮。N-单取代的羟胺根据反应条件显示出有趣的发散行为。据报道，IBX在二甲基亚砜中于45°C氧化可提供肟，而在室温下于二氯甲烷中的氧化则可有效提供相应的亚硝基二聚体。 邻碘氧苯甲酸（IBX）被证实是氧化羟胺的有力工具。该合成路线被证明是有效和用户友好的，并且被用于各种碳水化合物衍生的N，N-二取代羟胺（环状，无环和官能化的），从而以良好的产率和区域选择性提供了相应的硝酮。N-单取代的羟胺根据反应条件显示出有趣的发散行为。据报道，IBX在二甲基亚砜中于45°C氧化可提供肟，而在室温下于二氯甲烷中的氧化则可有效提供相应的亚硝基二聚体。

  DOI：

  10.1055/s-0036-1588457
• 作为产物：
  描述：

  癸酸苄酯 在 氧化亚氮 作用下， 161.9~245.9 ℃ 、101.32 kPa 条件下， 生成 α-Nitroso-toluol
  参考文献：
  名称：

  烯丙基和苄基与NO可逆结合反应的动力学和热化学

  摘要：

  The equilibrium kinetics of the reversible additions of NO to the benzyl (C6H5CH2) and allyl (CH2CHCH2) radicals have been studied at atmospheric pressure and over the temperature range 400 < T < 520 K. Experiments were performed using a flash photolysis/UV absorption technique with kinetic data being derived from numerical simulation of real-time decays of benzyl and allyl radicals, recorded both with and without the addition of excess nitric oxide. The equilibrium constants were therefore deduced as the ratio of the rate coefficients (k(1)/k(-1) and k(3)/k(-3)) for the forward and reverse processes: C6H5CH2 + NO + N-2 <----> C6H5CH2NO + N-2 (reactions 1, -1) and CH2CHCH2 + NO + N-2 <----> CH2CHCH2NO + N-2 (reactions 3, -3). Thermodynamic treatment of the data by both second law and third law methods of analysis yielded values for the enthalpy and entropy of reactions 1 and 3 which were self-consistent and hence the following average values: reaction 1, Delta H-298(0) = -123 +/- 5 kJ mol(-1) (thus Delta H-0(0) = -117 +/- 6 kJ mol(-1) and Delta H-f298(0) (C6H5CH2-NO) = 176 +/- 7 kJ mol(-1), Delta S-298(0) = -159 +/- 9 J K-1 mol(-1)); reaction 3, Delta H-298(0) = -110 +/- 5 kJ mol(-1) (thus Delta H-0(0) = -105 +/- 4 kT mol(-1) and Delta H-f298(0) (CH2CHCH2NO) = 148 +/- 8 kJ mol(-1), Delta S-298(0) = -154 +/- 9 kJ mol(-1)). The bond dissociation energies for these adducts (= -Delta H-298(0)) are compared and discussed in relation to those for other alkyl nitrosos. Also as part of the study, some measurements of the rate coefficients for the benzyl and allyl association reactions with NO (reactions 1 and 3) and their radical self-recombinations (reaction 4, C6H5CH2 + C6H5CH2, and reaction;5, CH2CHCH2 + CH2CHCH2) were made under similar experimental conditions, yielding (in units 10(-11) cm(3) molecule(-1): s(-1)): k(1)(415, 443, 466 K) = 0.91 +/- 0.08, 0.81 +/- 0.05, and 0.62 +/- 0.09, k(3)(403 K) = 0.71 +/- 0.04, k(4)(435-519 K) = 2.9 +/- 0.3, k(5)(403-540 K) = 2.6 +/- 0.2.

  DOI：

  10.1021/j100027a022

文献信息

• [EN] INHIBITORS OF ANTIGEN PRESENTATION BY HLA-DR<br/>[FR] INHIBITEURS DE PRÉSENTATION D'ANTIGÈNE PAR HLA-DR
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2021198283A1

  公开（公告）日：2021-10-07

  Chromanone compounds, pharmaceutical compositions containing them, methods of making them, and methods of using them including methods for treating disease states, disorders, and conditions associated with the inhibition of antigen presentation by HLA-DR.

  Chromanone化合物，含有它们的药物组合物，制备它们的方法，以及使用它们的方法，包括用于治疗与HLA-DR抗原呈递抑制相关的疾病状态、疾病和症状的方法。
• Pyrimidine Derivatives Which Are Antagonists Of Vitronectin Receptor
  申请人：Lefrancois Jean-Michel

  公开号：US20080058348A1

  公开（公告）日：2008-03-06

  A subject of the invention is the compounds of formula (I); in which R 1 , R 2 , R 3 , R 4 and R have the meanings indicated in the description, their preparation process, their use as medicaments having an antagonist activity on the vitronectin receptor and the pharmaceutical compositions containing them.

  本发明的主题是公式(I)的化合物；其中R1、R2、R3、R4和R具有说明书中指出的含义，它们的制备过程，它们作为对玻连蛋白受体具有拮抗活性的药物的使用以及包含它们的药物组合物。
• INHIBITORS OF FATTY ACID AMIDE HYDROLASE
  申请人：INFINITY PHARMACEUTICALS, INC.

  公开号：US20150368278A1

  公开（公告）日：2015-12-24

  The present invention provides compounds, and pharmaceutically acceptable compositions thereof, encompassed by any of formulae (I), (II), (III), (IV), (V), or (VI), or subgenera thereof. The present invention also provides methods for treating an FAAH mediated disease, disorder or condition by administering a therapeutically effective amount of a compound or composition comprising a compound of any of formulae (I), (II), (III), (IV), (V), or (VI), or subgenera thereof, to a patient in need thereof. Additionally, the present invention provides methods for inhibiting FAAH by administering a therapeutically effective amount of a compound or composition comprising a compound of any of formulae (I), (II), (III), (IV), (V), or (VI), or subgenera thereof, to a patient in need thereof.

  本发明提供了由任何公式（I）、（II）、（III）、（IV）、（V）或（VI）中的任何化合物及其药学上可接受的组合物所包含的范围，或其亚属所包含的范围。本发明还提供了通过向需要的患者投与任何公式（I）、（II）、（III）、（IV）、（V）或（VI）中的任何化合物或其组合物的治疗有效量来治疗FAAH介导的疾病、紊乱或症状的方法。此外，本发明提供了通过向需要的患者投与任何公式（I）、（II）、（III）、（IV）、（V）或（VI）中的任何化合物或其组合物的治疗有效量来抑制FAAH的方法。
• Substituted Spiro-amide Compounds
  申请人：Schunk Stefan

  公开号：US20100249095A1

  公开（公告）日：2010-09-30

  Substituted spiro-amide compounds corresponding to formula I in which R5 through R8, D, X, Y and Z have defined meanings, processes for preparing such spiro-amide compounds, pharmaceutical compositions containing such compounds, and methods of using such spiro-amide compounds for treating and/or inhibiting disorders or disease states mediated at least in part by the bradykinin 1 receptor.

  将与式I相对应的螺环酰胺化合物替代为R5至R8、D、X、Y和Z具有定义含义的过程，用于制备这种螺环酰胺化合物，含有这种化合物的药物组合物，以及使用这种螺环酰胺化合物治疗和/或抑制至少部分由激肽酶1受体介导的疾病或疾病状态的方法。
• [EN] PYRIMIDINE COMPOUNDS FOR THE TREATMENT OF CANCER<br/>[FR] COMPOSÉS À BASE DE PYRIMIDINE UTILISABLES À DES FINS DE TRAITEMENT DU CANCER
  申请人：UNIV NORTH CAROLINA

  公开号：WO2014085225A1

  公开（公告）日：2014-06-05

  Compounds of Formula I or II: are described, along with pharmaceutical compositions containing the same and methods of using such compounds for the treatment of cancer.

  化合物的化学式I或II：已经描述，以及含有这些化合物的药物组合物，以及使用这些化合物治疗癌症的方法。