2,5-Dimethoxybenzylamin*HCl | 62994-90-5

• 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: 2,5-Dimethoxybenzylamin*HCl
• 英文别名: 2,5-Dimethoxyaniline;hydron;chloride
• CAS: 62994-90-5
• 化学式: C₈H₁₁NO₂*ClH
• 分子量: 189.642
• InChiKey: NUBDEJZUYICQKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.6
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  44.5
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  应存放在室温、密封、干燥和惰性气体环境中。

反应信息

• 作为反应物：
  描述：

  2,5-Dimethoxybenzylamin*HCl 在 氨 、 碳酸氢钠 作用下， 以 甲醇 、 氯仿 为溶剂， 反应 12.5h， 生成 2,5-二甲氧苯基硫脲
  参考文献：
  名称：

  Synthesis of thiophene-2-carboxamidines containing 2-amino-thiazoles and their biological evaluation as urokinase inhibitors

  摘要：

  The serine protease urokinase (uPa) has been implicated in the progression of both breast and prostate cancer. Utilizing structure based design, the synthesis of a series of substituted 4-[2-amino- 1,3-thiazolyl]-thiophene-2-carboxamidine is described. Further optimization of this series by substitution of the terminal amine yielded urokinase inhibitors with excellent activities. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00102-0

文献信息

• Synthesis, tuberculosis inhibitory activity, and SAR study of N-substituted-phenyl-1,2,3-triazole derivatives
  作者：Marilia S. Costa、Núbia Boechat、Érica A. Rangel、Fernando de C. da Silva、Alessandra M.T. de Souza、Carlos R. Rodrigues、Helena C. Castro、Ivan N. Junior、Maria Cristina S. Lourenço、Solange M.S.V. Wardell、Vitor F. Ferreira

  DOI：10.1016/j.bmc.2006.08.019

  日期：2006.12

  The aim of this work was to describe the synthesis, the in vitro anti-Mycobacterium tuberculosis profile, and the structure-activity relationship (SAR) study of new N-substituted-phenyl-1,2,3-triazole-4-carbaldehydes (3a-l). The reactions of aromatic amine hydrochlorides with diazomalonaldehyde (1) produced several N-substituted-phenyl-1,2,3-triazole-4-carbaldehydes (3a-l) in moderate-to-good yields

  这项工作的目的是描述新型N-取代的苯基-1,2,3-三唑-4-甲醛的合成，体外抗结核分枝杆菌谱以及结构-活性关系（SAR）研究（ 3a-1）。芳族胺盐酸盐与重氮丙二醛（1）的反应以中等至良好的产率产生了几种N-取代的苯基-1,2,3-三唑-4-甲醛（3a-1）。为了研究二氟亚甲基对这些化合物的抗分枝杆菌活性的影响，用DAST氟化三唑可将相应的甲醛化合物以优异的产率转化为新的二氟甲基衍生物（4a-1）。所有化合物的表征均通过分光光度法进行，另外1-（4-甲基苯基）-1,2,3-三唑-4-甲醛通过X射线晶体学测定。已经针对化合物对结核分枝杆菌H37Rv菌株（ATCC 27294）的抑制活性筛选了化合物（3a-1）和（4a-1），并且它们全部都能够抑制细菌的生长。有趣的是，与目前用于治疗结核病的药物相似，3a和3k的MIC值为2.5mug / mL表现出最好的抑制作用。我们的SAR研究表明，氢键
• Seven-Membered Azabridged Neonicotinoids: Synthesis, Crystal Structure, Insecticidal Assay, and Molecular Docking Studies
  作者：Renbo Xu、Ming Luo、Rui Xia、Xiaoqing Meng、Xiaoyong Xu、Zhiping Xu、Jiagao Cheng、Xusheng Shao、Houju Li、Zhong Li

  DOI：10.1021/jf504014y

  日期：2014.11.19

  To study the influence of the ring sizes, 37 novel seven-membered azabridged neonicotinoid analogues were synthesized by reactions of nitromethylene analogues, succinaldehyde, and aniline hydrochlorides. Most of the title compounds presented higher insecticidal activities than that of imidacloprid (IMI), cycloxaprid (CYC), and eight-membered compounds against cowpea aphid (Aphis craccivora), armyworm

  为了研究环尺寸的影响，通过硝基亚甲基类似物，琥珀醛和苯胺盐酸盐的反应合成了37个新颖的七元氮杂桥连新烟碱类似物。大多数标题化合物的杀虫活性均高于吡虫啉（IMI），环磷酰胺（CYC）和八元化合物对against豆蚜虫（Aphis craccivora），粘虫（Pseudaletia separata Walker）和褐飞虱（Nilaparvata lugens）的杀虫活性。），这表明引入七元氮杂桥的结构可以显着提高新烟碱类似物的杀虫活性。对接研究和结合模式分析还表明，将甲基引入苯环的2位可以增加与受体的疏水性相互作用，这暗示2位可能是获得高杀虫化合物的关键部位。
• AZOLE COMPOUNDS USED AS TUBERCULOSTATIC AND LEISHMANICIDE AGENTS
  申请人：Boechat Nubia

  公开号：US20090054501A1

  公开（公告）日：2009-02-26

  This invention refers to new 1,2,3-triazole and imidazole compounds included in the families of compounds represented by general formula VIII. where: X is an atom of “C” or “N;” where X is “N” the radicals do triazole ring are represented by: R 1 =COR 2 , CSR 3 , CN(R 4 )R 5 or CF 2 R 6 ; R 2 =H, NHNH 2 , alkyl, aryl substituted or not, OH, NR 7 R 8 or OR 9 ; R 3 =alkyl or aryl substituted or not; R 4 =H, OH, alkyl or aryl substituted or not; R 5 =R 6 =R 7 =R 8 =R 9 =R 10 =H, alkyl or aryl substituted or not; where X is “C” the radicals do imidazolic ring are represented by: R 1 =COR 2 ; R 2 =NHNH 2 , OH, OR 3 , or NR 4 R 5 ; R 3 =alkyl or aryl substituted or not; =R 5 H, alkyl or aryl substituted or not; R 10 =NHR 6 or NR 6 R 7 ; R 6 =R 7 =COR 8 ; R 8 =aryl substituted or not; while radical R n can be located in any one or in more than one of the carbon atoms of the aromatic ring, and these radicals can be equal or different, represented by hydrogen, alkylic groups with 1 or more carbon atoms in a linear or branched chain alkenes or alkynes, hydroxyl, hydroxyalkyl or oxygenated functions in acyclic or cyclic systems forming an heterocyclic ring, free or substituted amines, thioalkyl, donators and/or removing groupings of electrons or halogens, thus “n” can vary from 1 to 5. This invention also refers to a pharmaceutical composition comprising, as active principle, at least one of the azole compounds represented by the general formula VIII, to the use of such compositions and to method of treatment or inhibition de tuberculosis and leishmaniasis.

  本发明涉及新的1,2,3-三唑和咪唑化合物，这些化合物属于由通式VIII表示的化合物家族，其中：X是“C”或“N”的原子；当X为“N”时，三唑环的基团表示为：R1=COR2、CSR3、CN（R4）R5或CF2R6；R2=H、NHNH2、烷基、芳基取代或不取代、OH、NR7R8或OR9；R3=烷基或芳基取代或不取代；R4=H、OH、烷基或芳基取代或不取代；R5=R6=R7=R8=R9=R10=H、烷基或芳基取代或不取代；当X为“C”时，咪唑环的基团表示为：R1=COR2；R2=NHNH2、OH、OR3或NR4R5；R3=烷基或芳基取代或不取代；=R5H、烷基或芳基取代或不取代；R10=NHR6或NR6R7；R6=R7=COR8；R8=芳基取代或不取代；而基团Rn可以位于任何一个或多个芳香环的碳原子上，这些基团可以相等或不同，由氢、线性或支链烷基链上具有1个或多个碳原子的烷基基团、烯烃或炔烃、羟基、羟基烷基或在无环或环形系统中含氧杂环的功能、自由或取代的胺、硫代烷基、电子给体和/或电子受体基团或卤素表示，因此“n”可以从1到5变化。本发明还涉及一种制药组合物，其包含至少一种由通式VIII表示的唑类化合物作为活性成分，以及使用这种组合物的方法和治疗或抑制结核病和利什曼病的方法。
• METAL CHELATE AZO DYE FOR INK-JET RECORDING, INK-JET RECORDING FLUID CONTAINING THE SAME, AND METHOD OF INK-JET RECORDING
  申请人：MITSUBISHI CHEMICAL CORPORATION

  公开号：EP1260556A1

  公开（公告）日：2002-11-27

  The present invention provides a black dyestuff for inkjet recording which exhibits a good achromaticity as well as a good light-resistance and a recording liquid containing the black dyestuff. In other words, the recording liquid for inkjet contains a metal chelated azo dyestuff the free acid group of which is represented by the following general formula (1) and optionally other water soluble dyestuffs: (wherein the general formula (1) represents a compound having at least one or more hydrophilic group per molecule; M represents an arbitrary metal; A, B and C each independently represents an aromatic ring which may have arbitrary substituents; D represents an aromatic ring which may have arbitrary substituents other than azo group; m represents an integer of 0 to 1; n represents an integer of from 0 to 3; p represents an integer of from 0 to 2; q represents an integer of from 1 to 3, with the proviso that if there are a plurality of B's, they may be the same or different; R1 and R2 each independently represents hydrogen atom or arbitrary substituent; M can take tridentate or higher coordination in which M may take arbitrary ligand-to-metal coordination at arbitrary substituent or bond in the general formula (1) or with arbitrary ligands; and a metal ion may be further coordinated to A and B, B and B which are adjacent to each other with an azo group interposed therebetween if there are a plurality of B's or B and C in the form of -O-M-O-).

  本发明提供了一种具有良好消色差和耐光性的喷墨记录用黑色染料，以及一种含有该黑色染料的记录液。 换句话说，喷墨记录液含有一种金属螯合偶氮染料，其游离酸基由以下通式（1）表示，还可选择其他水溶性染料： (其中，通式（1）代表每分子至少有一个或多个亲水基团的化合物；M 代表任意金属；A、B 和 C 各自独立地代表一个芳香环，该芳香环可以有任意取代基；D 代表芳香环，可具有除偶氮基团以外的任意取代基； m 代表 0 至 1 的整数； n 代表 0 至 3 的整数； p 代表 0 至 2 的整数； q 代表 1 至 3 的整数，但如果有多个 B，它们可以相同或不同；R1和R2各自独立地代表氢原子或任意取代基；M可以是三叉配位或更高配位，其中M可以在通式（1）中的任意取代基或键上进行任意配体对金属配位或与任意配体配位；如果有多个B或B和C以-O-M-O-的形式存在，金属离子可以进一步与A和B配位，B和B相邻，中间夹有偶氮基团。）
• Metal chelated azo dyestuff for inkjet recording and recording liquid for inkjet and inkjet recording method using same
  申请人：Mitsubishi Chemical Corporation

  公开号：US20030149251A1

  公开（公告）日：2003-08-07

  The present invention provides a black dyestuff for inkjet recording which exhibits a good achromaticity as well as a good light-resistance and a recording liquid containing the black dyestuff. In other words, the recording liquid for inkjet contains a metal chelated azo dyestuff the free acid group of which is represented by the following general formula (1) and optionally other water soluble dyestuffs: 1 (wherein the general formula (1) represents a compound having at least one or more hydrophilic group per molecule; M represents an arbitrary metal; A, B and C each independently represents an aromatic ring which may have arbitrary substituents; D represents an aromatic ring which may have arbitrary substituents other than azo group; m represents an integer of 0 to 1; n represents an integer of from 0 to 3; p represents an integer of from 0 to 2; q represents an integer of from 1 to 3, with the proviso that if there are a plurality of B's, they may be the same or different; R 1 and R 2 each independently represents hydrogen atom or arbitrary substituent; M can take tridentate or higher coordination in which M may take arbitrary ligand-to-metal coordination at arbitrary substituent or bond in the general formula (1) or with arbitrary ligands; and a metal ion may be further coordinated to A and B, B and B which are adjacent to each other with an azo group interposed therebetween if there are a plurality of B's or B and C in the form of —O-M-O—).

  本发明提供了一种具有良好消色差和耐光性的喷墨记录用黑色染料，以及一种含有该黑色染料的记录液。 换句话说，喷墨记录液含有一种金属螯合偶氮染料，其游离酸基由以下通式（1）表示，还可选择其他水溶性染料： 1 (其中通式(1)代表每分子至少有一个或多个亲水基团的化合物；M 代表任意金属；A、B 和 C 各自独立地代表一个芳香环，该芳香环可以有任意取代基；D 代表一个芳香环，该芳香环可以有偶氮基以外的任意取代基；m 代表 0 至 1 的整数；n 代表 0 至 3 的整数；p 代表 0 至 2 的整数；q 代表 1 至 3 的整数，但如果有多个 B，它们可以相同或不同；R 1 和 R 2 各自独立地代表氢原子或任意取代基；M 可以是三叉配位或更高配位，其中 M 可以在通式（1）中的任意取代基或键上进行任意配体对金属配位，或与任意配体配位；如果有多个 B 或以 -O-M-O- 形式存在的 B 和 C，金属离子可进一步与 A 和 B、相邻的 B 和 B 之间的偶氮基配位。）