1,2,3-三甲基-4-硝基-苯 | 1128-19-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1,2,3-三甲基-4-硝基-苯
• 英文名称: 2,3,4-trimethyl-1-nitrobenzene
• 英文别名: 2,3- dimethyl-4-nitrophenol；4-Nitro-1,2,3-trimethyl-benzol；2,3,4-Trimethyl-nitrobenzol；1-Nitro-2,3,4-trimethyl-benzol；1,2,3-trimethyl-4-nitro-benzene；1,2,3-Trimethyl-4-nitro-benzol；4-Nitro-hemimellitol；1,2,3-Trimethyl-4-nitrobenzene
• CAS: 1128-19-4
• 化学式: C₉H₁₁NO₂
• mdl: MFCD00130010
• 分子量: 165.192
• InChiKey: HBPWZZBSVWZXTN-UHFFFAOYSA-N

物化性质

• 熔点：
  47-48 °C
• 沸点：
  280.5±9.0 °C(Predicted)
• 密度：
  1.100±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2904209090

反应信息

• 作为反应物：
  描述：

  1,2,3-三甲基-4-硝基-苯 在 铜 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 11.0h， 以86%的产率得到2,3,2',3'-tetramethyl-6,6'-dinitrobiphenyl
  参考文献：
  名称：

  一种拆分手性化合物的方法

  摘要：

  本发明涉及有机化学领域，特别是涉及一种拆分手性化合物的方法。本发明所提供的拆分手性化合物的方法，包括：将消旋的式A化合物在催化剂存在的条件下与偶氮二甲酸酯进行加成反应，以提供S构型的式A化合物和式C化合物。本发明所提供的拆分手性化合物的方法，以手性磷酸作为催化剂，具有良好的催化效果、且同时具有很广的底物适用性，无论产物和回收原料都能以优异的对映选择性得到，动力学拆分的选择性系数可以达到371，并对于各种N‑单取代以及N‑无取代联萘二胺、H8‑联萘二胺以及联苯二胺都具有优异的动力学拆分效果。

  公开号：

  CN111517964B
• 作为产物：
  描述：

  三甲苯 在 硫酸 、 硝酸 作用下， 生成 1,2,3-三甲基-4-硝基-苯 、 1,2,3-三甲基-5-硝基-苯
  参考文献：
  名称：

  Dollinsky et al., Journal of the Association of Official Agricultural Chemists, 1959, vol. 42, p. 709,716

  摘要：

  DOI：

文献信息

• Studies in peroxidase action—XXII
  作者：P.B. Baker、V.R. Holland、B.C. Saunders

  DOI：10.1016/s0040-4020(01)99381-0

  日期：——

  The oxidations of 2,3,4-trimethylaniline, 4-isopropyl-2,6-dimethylaniline, 4-t-butyl-2,6- dimethylaniline and 4-cyclohexyl-2,6-dimethylaniline by peroxidase have been studied in detail. In three instances alkyl group migrations are involved and a mechanism is proposed.

  已经详细研究了过氧化物酶氧化2,3,4-三甲基苯胺，4-异丙基-2,6-二甲基苯胺，4-叔丁基-2,6-二甲基苯胺和4-环己基-2,6-二甲基苯胺。在三种情况下，涉及烷基迁移，并提出了一种机理。
• Syntheses of Diiodo and Triiodo Derivatives of 1,2,3-Trimethylbenzene (<i>Hemimellitene</i>) and 1,2,4-Trimethylbenzene (<i>Pseudocumene</i>). A Convenient Use of Polyiodo Derivatives for the Characterization of Polyalkylbenzenes and Their Derivatives
  作者：Hitomi Suzuki、Yasuhiro Haruta

  DOI：10.1246/bcsj.46.589

  日期：1973.2

  A complete set of diiodo and triiodo derivatives of 1,2,3-trimethylbenzene and 1,2,4-trimethylbenzene has been prepared and their physical properties are recorded. Use of polyiodo derivatives as a means for characterizing polyalkylbenzenes and their derivatives has been proposed.

  制备了一套完整的1,2,3-三甲基苯和1,2,4-三甲基苯的二碘和三碘衍生物并记录了它们的物理性质。已经提出使用多碘衍生物作为表征多烷基苯及其衍生物的手段。
• OPTICALLY ACTIVE AMMONIUM SALT COMPOUND, PRODUCTION INTERMEDIATE THEREOF, AND PRODUCTION METHOD THEREOF
  申请人：Maruoka Keiji

  公开号：US20100041881A1

  公开（公告）日：2010-02-18

  An optically active quaternary ammonium salt compound represented by formula ( 1 ), wherein R 1 represents a halogen, a C 1-8 alkyl which is optionally substituted and which is linear, branched, or cyclic, a C 2-8 alkenyl which is optionally substituted, a C 2-8 alkynyl which is optionally substituted, a C 6-14 aryl which is optionally substituted, a C 3-8 heteroaryl which is optionally substituted, a C 1-8 alkoxy which is optionally substituted and which is linear, branched, or cyclic, or a C 7-16 aralkyl which is optionally substituted; R 2 and R 21 each independently represents hydrogen, halogen, nitro, a C 1-8 alkyl which is optionally substituted and which is linear, branched, or cyclic, a C 2-8 alkenyl which is optionally substituted, a C 2-8 alkynyl which is optionally substituted, a C 6-14 aryl which is optionally substituted, a C 1-8 alkoxy which is optionally substituted and which is linear, branched, or cyclic, or a C 7-16 aralkyl which is optionally substituted; one of combinations of R 1 and R 21 , and R 2 and R 21 , may bond to form a C 1-6 alkylene which is optionally substituted, a C 1-6 alkylenemonooxy which is optionally substituted, or a C 1-6 alkylenedioxy which is optionally substituted; R 3 and R 4 each independently represents hydrogen, a C 6-14 aryl which is optionally substituted, a C 3-8 heteroaryl which is optionally substituted, or a C 7-16 aralkyl which is optionally substituted, with a proviso that R 3 and R 4 are not hydrogen at the same time; R 5 represents hydrogen, halogen, a C 1-8 alkyl which is optionally substituted and which is linear, branched, or cyclic, a C 1-8 alkoxy which is optionally substituted and which is linear, branched, or cyclic, a C 2-8 alkenyl which is optionally substituted, or a C 2-8 alkynyl which is optionally substituted; R 6 represents halogen, a C 1-8 alkyl which is optionally substituted and which is linear, branched, or cyclic, a C 1-8 alkoxy which is optionally substituted and which is linear, branched, or cyclic, a C 2-8 alkenyl which is optionally substituted, or a C 2-8 alkynyl which is optionally substituted, and R 5 and R 6 may bond to form an aromatic ring which is optionally substituted; ring A and ring B do not have a same substituent at the same time; symbols * and ** represent an optical activity having an axial chirality; and X −1 represents an anion.

  一种光学活性的季铵盐化合物，其化学式表示为（1），其中R1代表卤素，C1-8烷基（可选择性取代，线性、支链或环状），C2-8烯基（可选择性取代），C2-8炔基（可选择性取代），C6-14芳基（可选择性取代），C3-8杂环芳基（可选择性取代），C1-8烷氧基（可选择性取代，线性、支链或环状）或C7-16芳基烷基（可选择性取代）；R2和R21各自独立地表示氢，卤素，硝基，C1-8烷基（可选择性取代，线性、支链或环状），C2-8烯基（可选择性取代），C2-8炔基（可选择性取代），C6-14芳基（可选择性取代），C1-8烷氧基（可选择性取代，线性、支链或环状）或C7-16芳基烷基（可选择性取代）；R1和R21的组合之一，以及R2和R21的组合之一，可以结合形成C1-6烷基（可选择性取代），C1-6烷基单氧（可选择性取代）或C1-6烷基二氧（可选择性取代）；R3和R4各自独立地表示氢，C6-14芳基（可选择性取代），C3-8杂环芳基（可选择性取代）或C7-16芳基烷基（可选择性取代），但R3和R4不能同时为氢；R5表示氢，卤素，C1-8烷基（可选择性取代，线性、支链或环状），C1-8烷氧基（可选择性取代，线性、支链或环状），C2-8烯基（可选择性取代）或C2-8炔基（可选择性取代）；R6表示卤素，C1-8烷基（可选择性取代，线性、支链或环状），C1-8烷氧基（可选择性取代，线性、支链或环状），C2-8烯基（可选择性取代）或C2-8炔基（可选择性取代），且R5和R6可以结合形成一个芳环（可选择性取代）；环A和环B在同一时间不具有相同的取代基；符号*和**表示轴手性的光学活性；X^-1表示阴离子。
• DRUG COMBINATIONS COMPRISING A DGAT INHIBITOR AND A PPAR-AGONIST
  申请人：Janssen Pharmaceutica NV

  公开号：US20150320741A1

  公开（公告）日：2015-11-12

  The present invention relates to combinations of a DGAT inhibitor and a peroxisome proliferator-activator receptor (PPAR) agonist or a prodrug thereof. The invention further relates to methods for preparing such combinations, pharmaceutical compositions comprising said combinations as well as the use as a medicament of said combinations. The present invention also relates to novel DGAT inhibitors. The invention further relates to methods for preparing such compounds, pharmaceutical compositions comprising said compounds as well as the use as a medicament of said compounds.

  本发明涉及DGAT抑制剂和过氧化物酶体增殖激活受体（PPAR）激动剂或其前药的组合物。本发明还涉及制备这种组合物的方法，包含该组合物的制药组合物以及该组合物作为药物的用途。本发明还涉及新型DGAT抑制剂。本发明还涉及制备这种化合物的方法，包含该化合物的制药组合物以及该化合物作为药物的用途。
• OPTICALLY ACTIVE AMMONIUM SALT COMPOUND, PRODUCTION INTERMEDIATE THEREOF AND METHOD FOR PRODUCING SAME
  申请人：Kyoto University

  公开号：EP1854796A1

  公开（公告）日：2007-11-14

  An optically active quaternary ammonium salt compound represented by formula (1), wherein R1 represents a halogen, a C1-8 alkyl which is optionally substituted and which is linear, branched, or cyclic, a C2-8 alkenyl which is optionally substituted, a C2-8 alkynyl which is optionally substituted, a C6-14 aryl which is optionally substituted, a C3-8 heteroaryl which is optionally substituted, a C1-8 alkoxy which is optionally substituted and which is linear, branched, or cyclic, or a C7-16 aralkyl which is optionally substituted; R2 and R21 each independently represents hydrogen, halogen, nitro, a C1-8 alkyl which is optionally substituted and which is linear, branched, or cyclic, a C2-8 alkenyl which is optionally substituted, a C2-8 alkynyl which is optionally substituted, a C6-14 aryl which is optionally substituted, a C1-8 alkoxy which is optionally substituted and which is linear, branched, or cyclic, or a C7-16 aralkyl which is optionally substituted; one of combinations of R1 and R21, and R2 and R21, may bond to form a C1-6 alkylene which is optionally substituted, a C1-6 alkylenemonooxy which is optionally substituted, or a C1-6 alkylenedioxy which is optionally substituted; R3 and R4 each independently represents hydrogen, a C6-14 aryl which is optionally substituted, a C3-8 heteroaryl which is optionally substituted, or a C7-16 aralkyl which is optionally substituted, with a proviso that R3 and R4 are not hydrogen at the same time; R5 represents hydrogen, halogen, a C1-8 alkyl which is optionally substituted and which is linear, branched, or cyclic, a C1-8 alkoxy which is optionally substituted and which is linear, branched, or cyclic, a C2-8 alkenyl which is optionally substituted, or a C2-8 alkynyl which is optionally substituted; R6 represents halogen, a C1-8 alkyl which is optionally substituted and which is linear, branched, or cyclic, a C1-8 alkoxy which is optionally substituted and which is linear, branched, or cyclic, a C2-8 alkenyl which is optionally substituted, or a C2-8 alkynyl which is optionally substituted, and R5 and R6 may bond to form an aromatic ring which is optionally substituted; ring A and ring B do not have a same substituent at the same time; symbols * and ** represent an optical activity having an axial chirality; and X- represents an anion.

  由式 (1) 代表的光学活性季铵盐化合物、 其中 R1 代表卤素、任选被取代且为直链、支链或环状的 C1-8 烷基、任选被取代的 C2-8 烯基、任选被取代的 C2-8 烷炔基、任选被取代的 C6-14 芳基、任选被取代的 C3-8 杂芳基、任选被取代且为直链、支链或环状的 C1-8 烷氧基或任选被取代的 C7-16 芳烷基； R2 和 R21 各自独立地代表氢、卤素、硝基、任选被取代且为直链、支链或环状的 C1-8 烷基、任选被取代的 C2-8 烯基、任选被取代的 C2-8 烷炔基、任选被取代的 C6-14 芳基、任选被取代且为直链、支链或环状的 C1-8 烷氧基或任选被取代的 C7-16 芳烷基； R1 和 R21 以及 R2 和 R21 的组合之一可键合形成任选被取代的 C1-6 亚烷基、任选被取代的 C1-6 亚烷氧基或任选被取代的 C1-6 亚烷基二氧基； R3 和 R4 各自独立地代表氢、任选被取代的 C6-14 芳基、任选被取代的 C3-8 杂芳基或任选被取代的 C7-16 芳烷基，但 R3 和 R4 不能同时为氢； R5 代表氢、卤素、任选被取代的直链、支链或环状的 C1-8 烷基、任选被取代的直链、支链或环状的 C1-8 烷氧基、任选被取代的 C2-8 烯基或任选被取代的 C2-8 烷炔基； R6 代表卤素、任选被取代且为直链、支链或环状的 C1-8 烷基、任选被取代且为直链、支链或环状的 C1-8 烷氧基、任选被取代的 C2-8 烯基或任选被取代的 C2-8 烷炔基，R5 和 R6 可键合成任选被取代的芳香环； 环 A 和环 B 不能同时具有相同的取代基； 符号 * 和 ** 代表具有轴向手性的光学活性；以及 X- 代表阴离子。