2-[(4,6-二甲氧基嘧啶-2-基)硫代]苯甲酸 | 110284-79-2

• 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: 2-[(4,6-二甲氧基嘧啶-2-基)硫代]苯甲酸
• 英文名称: 2-[(4,6-Dimethoxypyrimidin-2-yl)thio]benzoic acid
• 英文别名: 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
• CAS: 110284-79-2
• 化学式: C₁₃H₁₂N₂O₄S
• mdl: MFCD00203074
• 分子量: 292.31
• InChiKey: DFQPVZIMUBRHGM-UHFFFAOYSA-N

物化性质

• 熔点：
  129-130
• 沸点：
  530.7±60.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.153
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  7

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933599090

反应信息

• 作为反应物：
  描述：

  2-[(4,6-二甲氧基嘧啶-2-基)硫代]苯甲酸 在 吡啶 、 盐酸 、 水 、 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 水 、 二甲基亚砜 为溶剂， 反应 36.0h， 生成 pyr-hapten-5
  参考文献：
  名称：

  10.1016/j.jhazmat.2024.134705

  摘要：

  DOI：

  10.1016/j.jhazmat.2024.134705
• 作为产物：
  描述：

  O-(2-carbomethoxyphenyl) N,N-dimethylthiocarbamate 在 水 、 potassium carbonate 、 sodium hydroxide 作用下， 以 甲醇 、 二甲基亚砜 为溶剂， 反应 10.0h， 生成 2-[(4,6-二甲氧基嘧啶-2-基)硫代]苯甲酸
  参考文献：
  名称：

  10.1016/j.jhazmat.2024.134705

  摘要：

  DOI：

  10.1016/j.jhazmat.2024.134705

文献信息

• [EN] 1- (2H-PYRAZOL -3-YL) -3YL) {4-`1- (BENZOYL) -PIPERIDIN-4-YLMETHYL!-PHENYL}-UREA DERIVATIVES AND RELATED COMPOUNDS AS INHBITORS OF P38 KINASE AND/OR TNF INHIBITORS FOR THE TREATMENT OF IMFLAMMATIONS<br/>[FR] DERIVES DE 1-(2H-PYRAZOL-3-YL)-3-{4-`1-(BENZOYL)-PIPERIDIN-4-YLMETHYL!-PHENYL}-UREE ET COMPOSES ASSOCIES UTILISES COMME INHIBITEURS DE LA KINASE P38 ET/OU COMME INHIBITEURS DU FACTEUR DE NECROSE TUMORALE (TNF) DANS LE TRAITEMENT DES INFLAMMATIONS
  申请人：AVENTIS PHARMA INC

  公开号：WO2004100946A1

  公开（公告）日：2004-11-25

  The present invention provides compounds of Formula (I) Wherein ( ) is an optional ethylene bridge; R1 is alkyl, cycloalkyl, aryl or aryl substituted with one or more substituents selected from alkyl, alkoxy and amino, or R1 is pyridyl or pyridyl substituted with one or more substituents selected from alkyl, alkoxy and amino; R2 is optionally substituted alkyl, alkoxyalkyl, optionally substituted cycloalkylalkyl, arylalkyl, or R2 is arylalkyl substituted with one or more substituents selected from alkyl, alkoxy; X is -C(O)-, -C(O)-CH2-, -S(O)2-, or NH-C(O)- ; and A is optionally substituted alkyl or other substituents as defined in claim 1. Pharmaceutical compositions comprising such compounds, their preparation, and their pharmaceutical use in the treatment of disease states capable of being modulated by the inhibition of p38 kinase and/or tumor necrosis factor (TNF), such as asthma or joint inflammation.

  本发明提供了Formula (I)的化合物，其中( )是可选的乙烯桥；R1是烷基、环烷基、芳基或芳基，其上取代基可为烷基、烷氧基和氨基中的一种或多种，或者R1是吡啶基或吡啶基，其上取代基可为烷基、烷氧基和氨基中的一种或多种；R2是可选取代的烷基、烷氧基烷基、可选取代的环烷基烷基、芳基烷基，或者R2是芳基烷基，其上取代基可为烷基、烷氧基中的一种或多种；X是-C(O)-、-C(O)-CH2-、-S(O)2-或NH-C(O)-；A是可选取代的烷基或其他在权利要求1中定义的取代基。包括这些化合物的药物组合物、其制备以及在治疗能够通过抑制p38激酶和/或肿瘤坏死因子(TNF)调节的疾病状态中的药用，如哮喘或关节炎。
• Pyrazoles as inhibitors of tumor necrosis factor
  申请人：Borcherding R. David

  公开号：US20060063796A1

  公开（公告）日：2006-03-23

  The present invention provides compounds of Formula (I) and ester prodrugs, pharmaceutically acceptable salts or solvates of such compounds; or ester prodrugs of such salts or solvates; pharmaceutical compositions comprising such compounds, their preparation, and their pharmaceutical use in the treatment of disease states capable of being modulated by the inhibition of p38 kinase and/or tumor necrosis factor (TNF).

  本发明提供了式（I）的化合物和酯前药、这些化合物的药学上可接受的盐或溶剂；或这些盐或溶剂的酯前药；包括这些化合物的制药组合物，其制备以及它们在治疗能够通过抑制p38激酶和/或肿瘤坏死因子（TNF）调节的疾病状态中的药物应用。
• Oxazole derivative, process for producing the same, and herbicide
  申请人：Nippon Soda Co., Ltd.

  公开号：US06268310B1

  公开（公告）日：2001-07-31

  The present invention is directed to oxazole derivatives represented by the formula [I]; wherein A represents a nitrogen atom or a R3-substituted carbon atom; B represents a nitrogen atom, or an unsubstituted or X-substituted carbon atom; Z represents an oxygen atom, sulfinyl or sulfonyl; R1 and R2 represent each independently hydrogen, C1-C6 alkyl, C1-C6 alkoxy, C1-C6 haloalkoxy, C1-C6 haloalkyl or the like; R3 represents hydrogen, C1-C6 alkyl, halogen, nitro, formyl or acyl; X represents hydrogen, C1-C6 alkyl, C3-C7 cycloalkyl, C2-C6 alkenyl, C3-C6 alkynyl, C1-C6 haloalkyl or the like; Y represents hydrogen, C1-C6 alkyl, C3-C7 cycloalkyl, C2-C6 alkenyl, C3-C6 alkynyl, C1-C6 haloalkyl or the like; m represents an integar of 1 or 2, and n represents an integar of 1, 2, 3 or 4, and the salts thereof. The compounds specified in the present invention have an excellent herbicidal activity and are useful as an active ingredients for herbicides.

  本发明涉及由公式[I]表示的噁唑衍生物；其中A代表氮原子或R3取代的碳原子；B代表氮原子或未取代或X取代的碳原子；Z代表氧原子、磺酰基或亚磺酰基；R1和R2各自独立地表示氢、C1-C6烷基、C1-C6烷氧基、C1-C6卤代烷氧基、C1-C6卤代烷基或类似物；R3表示氢、C1-C6烷基、卤素、硝基、甲酰基或酰基；X表示氢、C1-C6烷基、C3-C7环烷基、C2-C6烯基、C3-C6炔基、C1-C6卤代烷基或类似物；Y表示氢、C1-C6烷基、C3-C7环烷基、C2-C6烯基、C3-C6炔基、C1-C6卤代烷基或类似物；m表示1或2的整数，n表示1、2、3或4的整数，以及其盐。本发明所述的化合物具有优异的除草活性，并可用作除草剂的活性成分。
• Oxazole derivatives, process for producing the same, and herbicide
  申请人：Nippon Soda Co., Ltd.

  公开号：US05962685A1

  公开（公告）日：1999-10-05

  The present invention is directed to oxazole derivatives represented by the formula \x9bI!; ##STR1## wherein A represents a nitrogen atom or a R.sub.3 -substituted carbon atom; B represents a nitrogen atom, or an unsubstituted or X-substituted carbon atom; Z represents an oxygen atom, sulfinyl or sulfonyl; R.sub.1 and R.sub.2 represent each independently hydrogen, C.sub.1 -C.sub.6 alkyl, C.sub.1 -C.sub.6 alkoxy, C.sub.1 -C.sub.6 haloalkoxy, C.sub.1 -C.sub.6 haloalkyl or the like; R.sub.3 represents hydrogen, C.sub.1 -C.sub.6 alkyl, halogen, nitro, formyl or acyl; X represents hydrogen, C.sub.1 -C.sub.6 alkyl, C.sub.3 -C.sub.7 cycloalkyl, C.sub.2 -C.sub.6 alkenyl, C.sub.3 -C.sub.6 alkynyl, C.sub.1 -C.sub.6 haloalkyl or the like; Y represents hydrogen, C.sub.1 -C.sub.6 alkyl, C.sub.3 -C.sub.7 cycloalkyl, C.sub.2 -C.sub.6 alkenyl, C.sub.3 -C.sub.6 alkynyl, C.sub.1 -C.sub.6 haloalkyl or the like; m represents an integar of 1 or 2, and n represents an integar of 1, 2, 3 or 4, and the salts thereof. The compounds specified in the present invention have an excellent herbicidal activity and are useful as an active ingredients for herbicides.

  本发明涉及一种由以下式子表示的噁唑衍生物：\x9bI!; ##STR1## 其中，A代表氮原子或R.sub.3-取代的碳原子；B代表氮原子，或未取代或X取代的碳原子；Z代表氧原子、亚砜基或磺酰基；R.sub.1和R.sub.2各自独立地代表氢、C.sub.1-C.sub.6烷基、C.sub.1-C.sub.6氧烷基、C.sub.1-C.sub.6卤代氧烷基、C.sub.1-C.sub.6卤代烷基或类似物；R.sub.3代表氢、C.sub.1-C.sub.6烷基、卤素、硝基、甲酰基或酰基；X代表氢、C.sub.1-C.sub.6烷基、C.sub.3-C.sub.7环烷基、C.sub.2-C.sub.6烯基、C.sub.3-C.sub.6炔基、C.sub.1-C.sub.6卤代烷基或类似物；Y代表氢、C.sub.1-C.sub.6烷基、C.sub.3-C.sub.7环烷基、C.sub.2-C.sub.6烯基、C.sub.3-C.sub.6炔基、C.sub.1-C.sub.6卤代烷基或类似物；m表示1或2的整数，n表示1、2、3或4的整数，以及其盐。本发明中所指定的化合物具有优异的除草活性，并可用作除草剂的活性成分。
• Pyrimidine derivatives, processes for their production, and herbicidal method and compositions
  申请人：KUMIAI CHEMICAL INDUSTRY CO., LTD.

  公开号：EP0315889A2

  公开（公告）日：1989-05-17

  A pyrimidine derivative having the formula: wherein X is a halogen atom, a lower alkyl group or a phenoxy group (wherein said phenoxy group may be substituted by halogen, lower alkyl or lower alkoxy), and R is a hydrogen atom, a lower alkyl group, an alkoxyalkyl group, a benzyloxyalkyl group, an alkoxycarbonyl alkyl group, a cyanoalkyl group or a group (wherein R¹ is a hydrogen atom or a lower alkyl group, and R² is a lower alkyl group or a phenyl group which may be substituted by nitro), or a salt thereof.

  一种嘧啶衍生物，其式如下 其中 X 为卤素原子、低级烷基或苯氧基（其中所述苯氧基可被卤素、低级烷基或低级烷氧基取代），R 为氢原子、低级烷基、烷氧基烷基、苄氧基烷基、烷氧基羰基烷基、氰基烷基或 其中 R¹ 是氢原子或低级烷基，R² 是低级烷基或可被硝基取代的苯基），或其盐。