4-氰基-3-甲基苯甲酸甲酯 | 25978-68-1

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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: 4-氰基-3-甲基苯甲酸甲酯
• 英文名称: methyl 4-cyano-3-methylbenzoate
• CAS: 25978-68-1
• 化学式: C₁₀H₉NO₂
• 分子量: 175.187
• InChiKey: LIXWSMOADOOTOR-UHFFFAOYSA-N

物化性质

• 沸点：
  311.8±30.0 °C(Predicted)
• 密度：
  1.15

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2926909090
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温且干燥

反应信息

• 作为反应物：
  描述：

  4-氰基-3-甲基苯甲酸甲酯 在 硫化氢 、 三乙胺盐酸盐 作用下， 以 1,4-二氧六环 、 水 为溶剂， 生成 methyl 4-carbamothioyl-3-methylbenzoate
  参考文献：
  名称：

  WO2007/79186

  摘要：

  公开号：
• 作为产物：
  描述：

  4-溴-3-甲基苯甲酸甲酯 以 N-甲基乙酰胺 为溶剂， 生成 4-氰基-3-甲基苯甲酸甲酯
  参考文献：
  名称：

  Bicyclic heterocyclic compounds, pharmaceutical preparations containing

  摘要：

  该发明涉及一般式##STR1##的双环杂环化合物，其中A至F，Y.sub.1和Y.sub.2如权利要求1所定义，其互变异构体，其立体异构体及其混合物，以及其盐，特别是其与有机或无机酸或碱的生理上可接受的盐，具有有价值的药理特性，优选具有聚集抑制效应，含有这些化合物的药物组合物以及制备它们的过程，以及一般式Ia的新中间体产品。

  公开号：

  US05607944A1

文献信息

• Copper-Catalyzed Oxidative Cyanation of Aryl Halides with Nitriles Involving Carbon–Carbon Cleavage
  作者：Jin-Heng Li、Ren-Jie Song、Ji-Cheng Wu、Yu Liu、Guo-Bo Deng、Cui-Yan Wu、Wen-Ting Wei

  DOI：10.1055/s-0032-1317191

  日期：——

  novel, general route for the synthesis of aromatic nitriles is presented that proceeds through Cu(OAc) 2 -catalyzed oxidative cyanation of aryl halides using commercially available nitriles as the cyanide sources and Ag 2 O/air as the oxidizing agent. It is noteworthy that this work provides a new example of using acetonitrile as the cyanide source for aromatic nitrile synthesis through a Cu-catalyzed oxidative

  提出了一种合成芳香腈的新型通用路线，该路线通过 Cu(OAc) 2 催化芳基卤化物的氧化氰化进行，使用市售腈作为氰化物源，Ag 2 O/空气作为氧化剂。值得注意的是，这项工作提供了一个新的例子，即通过铜催化氧化 C-C 键裂解和氰化过程，使用乙腈作为氰化物源合成芳香腈。
• [EN] AMIDE COMPOUNDS USEFUL IN THERAPY<br/>[FR] COMPOSÉS AMIDES UTILES EN THÉRAPIE
  申请人：PFIZER LTD

  公开号：WO2010032200A1

  公开（公告）日：2010-03-25

  A compound of Formula (I), or a pharmaceutically acceptable salt or solvate thereof, (I) wherein, R1 and R2 each independently represent H, halogen, CF3, C1-3 alkyl or C1-3 alkoxy; R3 represents C1-6 alkyl, C3-6 cycloalkyl, phenyl (optionally substituted by one or more substituents each independently selected from Ra) or Het (optionally substituted by one or more substituents each independently selected from OH, oxo, or C1-4 alkyl); R4 represents H or C1-3 alkyl; R5 represents C1-6 alkyl (optionally substituted by one or more substituents each independently selected from Rb), C3-6 cycloalkyl (optionally substituted by one or more substituents each independently selected from oxo or OH), or Het2 (optionally substituted by one or more substituents each independently selected from Rd); oxygen atom or 1 sulphur atom, or (c) 1 oxygen atom or 1 sulphur atom, (optionally substituted by one or more substituents each independently selected from OH, oxo or C1-4 alkyl); and R6 represents C1-3 alkyl (optionally substituted by one or more substituents each independently selected from Rf), C3-5 cycloalkyl (optionally substituted by one or more halogen), CN or halogen; where Rf represents halogen or phenyl: and compositions, processes for the preparation, and uses thereof, e.g. in the treatment of endometriosis or uterine fibroids.

  化合物的化学式（I），或其药学上可接受的盐或溶剂，其中，R1和R2分别独立表示H、卤素、CF3、C1-3烷基或C1-3烷氧基；R3表示C1-6烷基、C3-6环烷基、苯基（可选地由一个或多个Ra独立选择的取代基取代）或Het（可选地由一个或多个OH、氧代或C1-4烷基独立选择的取代基取代）；R4表示H或C1-3烷基；R5表示C1-6烷基（可选地由一个或多个Rb独立选择的取代基取代）、C3-6环烷基（可选地由一个或多个氧代或OH独立选择的取代基取代），或Het2（可选地由一个或多个Rd独立选择的取代基取代）；氧原子或1硫原子，或（c）1氧原子或1硫原子，（可选地由一个或多个OH、氧代或C1-4烷基独立选择的取代基取代）；和R6表示C1-3烷基（可选地由一个或多个Rf独立选择的取代基取代）、C3-5环烷基（可选地由一个或多个卤素取代）、CN或卤素；其中Rf表示卤素或苯基：以及其组合物、制备方法和用途，例如在子宫内膜异位症或子宫肌瘤的治疗中。
• 1,2,4-oxadiazole derivatives and their therapeutic use
  申请人：Laboratorios Almirall, S.A.

  公开号：EP2202232A1

  公开（公告）日：2010-06-30

  New derivatives of general formula (I), or pharmaceutically acceptable salts or N-oxides thereof wherein, A is selected from the group consisting of -N-, -O- and -S-; B and C are independently selected from the group consisting of-N- and -O-, with the proviso that at least two of A, B and C are nitrogen atoms; G1 is selected from the group consisting of -CH2-, -NH- and -O-; G2 is selected from the group consisting of -NR4- and -O-; R1 represents: ➢ a 8 to 10 membered bicyclic N-containing heteroaryl group optionally substituted with a C1-4 carboxyalkyl group or a C1-4 aminoalkyl group, ➢ a pyridyl group optionally substituted with one or more substituents selected from hydroxy groups, C1-4 alkyl groups, C1-4 carboxyalkyl groups, C1-4 haloalkyl groups, C1-4 alkoxy groups, amino groups, C1-4 aminoalkyl groups and C1-4 aminoalkoxy groups, ➢ a pyridone group substituted with one or more C1-4 alkyl groups; C1-4 haloalkyl groups or C1-4 aminoalkyl groups, or ➢ a group of formula: wherein: • Ra represents a hydrogen atom, a halogen atom, a C1-4 alkyl group, C3-4 cycloalkyl group or a -CF3 group; • Rb represents a hydrogen atom, a halogen atom, a C14 alkyl group, a -CF3 group or a C1-4 alkoxy group; • Rd represents a hydrogen atom, a C1-4 alkyl group or a C1-4 alkoxy group; • Rc represents: ○ a hydrogen atom, a C1-4 hydroxyalkyl group, a C1-4 aminoalkyl group which is optionally substituted with one or more substituents selected from halogen atoms, hydroxy groups and -CF3 groups; ○ a 4 to 6-membered saturated N-containing heterocyclic ring optionally substituted with a C1-2 carboxyalkyl group; ○ -(CH2)(0-4)-C(O)OR', -(CH2)(0-4)-C(O)NR'R", -(CH2)(0-4)-NHC(O)R", -S(O)2NR'R", -O-(CH2)(2-4)NR'R", -O-(CH2)(1-4)C(O)OR", -O-(CH2)(1-4)-C(O)NR'R", -(CH2)(0-4)-NR'R", -(CH2)(0-4)-CONHS(O)2R', -(CH2)(0-4)-NHS(O)2R' or -(CH2)(0-3)-N H-(CH2)(1-3)-(NH)(0-1)S(O)2R' wherein, ■ R' represents a hydrogen atom or a C1-4 alkyl group, ■ R" represents a hydrogen atom, a C1-4 alkyl group, a C3-4 cycloalkyl group, a C1-4 carboxyalkyl group, a C1-4 haloalkyl group, a C1-4 hydroxyalkyl group or a 6 membered, saturated N-containing heterocyclic ring, or ■ R' and R" together with the nitrogen atom to which they are attached from a 4 to 6 membered heterocyclic group which contains, as heteroatoms, one N atom and, optionally, one further atom selected from N and O, and which is optionally substituted with a carboxy or a C1-4 carboxyalkyl group, or Rc together with Rd form a C5-6 cycloalkyl group optionally substituted by a -NHRf group, wherein Rf is selected from the group consisting of a hydrogen atom and a carboxymethyl group; R2 and R3 are independently selected from the group consisting of hydrogen atoms, halogen atoms and C1-4 alkyl groups; and R4 is selected from the group consisting of a hydrogen atom, a phenyl group, a C3-4 cycloalkyl-C1-4 alkyl group, C1-4 aminoalkyl group, C1-4 haloalkyl group and a linear or branched C1-4 alkyl group which is optionally substituted by a phenyl or a pyridyl group.

  通用公式（I）的新衍生物，或其药用可接受盐或N-氧化物，其中， A选自-N-，-O-和-S-组成的群; B和C分别选自-N-和-O-组成的群，但至少有两个A，B和C是氮原子; G1选自-CH2-，-NH-和-O-组成的群; G2选自-NR4-和-O-组成的群; R1代表: ➢一个含氮杂环的8到10成员双环基团，可选择地取代为C1-4羧基烷基基团或C1-4氨基烷基基团， ➢一个吡啶基，可选择地取代为一个或多个取代基，所选取代基包括羟基、C1-4烷基基团、C1-4羧基烷基基团、C1-4卤代烷基基团、C1-4烷氧基团、氨基、C1-4氨基烷基基团和C1-4氨氧基团， ➢一个吡啶酮基，取代为一个或多个C1-4烷基基团；C1-4卤代烷基基团或C1-4氨基烷基基团，或 ➢一个公式的基团： 其中: • Ra代表氢原子、卤原子、C1-4烷基基团、C3-4环烷基基团或-CF3基团; • Rb代表氢原子、卤原子、C14烷基基团、- 基团或C1-4烷氧基团; • Rd代表氢原子、C1-4烷基基团或C1-4烷氧基团; • Rc代表: ○氢原子、C1-4羟基烷基基团、C1-4氨基烷基基团，可选择地取代为一个或多个取代基，所选取代基包括卤原子、羟基和- 基团; ○一个4到6成员饱和的含氮杂环环，可选择地取代为C1-2羧基烷基基团; ○-( )(0-4)-C(O)OR'，-( )(0-4)-C(O)NR'R"，-( )(0-4)-NHC(O)R"，-S(O)2NR'R"，-O-( )(2-4)NR'R"，-O-( )(1-4)C(O)OR"，-O-( )(1-4)-C(O)NR'R"，-( )(0-4)-NR'R"，-( )(0-4)-CONHS(O)2R'，-( )(0-4)-NHS(O)2R'或-( )(0-3)-N H-( )(1-3)-(NH)(0-1)S(O)2R'其中， ■ R'代表氢原子或C1-4烷基基团， ■ R"代表氢原子、C1-4烷基基团、C3-4环烷基基团、C1-4羧基烷基基团、C1-4卤代烷基基团、C1-4羟基烷基基团或6成员饱和的含氮杂环环，或 ■ R'和R"与它们连接的氮原子一起形成一个4到6成员的杂环基团，该基团包含一个N原子和可选择地一个进一步选择自N和O的原子，并可选择地取代为羧基或C1-4羧基烷基基团， 或Rc与Rd一起形成一个可选择地由-NHRf基团取代的C5-6环烷基基团，其中Rf选自氢原子和羧甲基基团; R2和R3分别选自氢原子、卤原子和C1-4烷基基团;和 R4选自氢原子、苯基团、C3-4环烷基-C1-4烷基基团、C1-4氨基烷基基团、C1-4卤代烷基基团和可选择地由苯基或吡啶基取代的线性或支链C1-4烷基基团。
• [EN] OXADIAZOLE DERIVATIVES<br/>[FR] DÉRIVÉS D'OXADIAZOLE
  申请人：MERCK SERONO SA

  公开号：WO2010112461A1

  公开（公告）日：2010-10-07

  The invention relates to compounds of formula (I); wherein R1, R2, Ra, Rb, W, Q and S have the meanings given in claim 1. The compounds are useful e.g. in the treatment of autoimmune disorders, such as multiple sclerosis.

  该发明涉及化合物的公式(I)；其中R1、R2、Ra、Rb、W、Q和S具有权利要求1中给定的含义。这些化合物在治疗自身免疫性疾病，如多发性硬化症等方面是有用的。
• CYCLOALKYLAMINO ACID DERIVATIVES
  申请人：Bhattacharya Kumar Samit

  公开号：US20070270438A1

  公开（公告）日：2007-11-22

  The invention relates to compounds of formula I and to pharmaceutically acceptable salts, prodrugs, solvates or hydrates thereof; wherein B, D, E, R 1 , R 2 , R 3 , R 4 , R 5 , R 8 , m, n, p, q, r, s, t and u are as defined herein. This invention also relates to a method of using such compounds in the treatment of hyperproliferative diseases and autoimmune diseases in mammals, especially humans, and to pharmaceutical compositions containing such compounds.

  该发明涉及公式I的化合物及其药学上可接受的盐、前药、溶剂合物或水合物；其中B、D、E、R1、R2、R3、R4、R5、R8、m、n、p、q、r、s、t和u的定义如本文所述。该发明还涉及一种在哺乳动物，尤其是人类中，治疗增殖过度性疾病和自身免疫疾病的方法，以及含有这种化合物的药物组合物。