5-二甲基氨基-2-羟基-3-甲氧基苯甲醛 | 262614-68-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 5-二甲基氨基-2-羟基-3-甲氧基苯甲醛
• 中文别名: 1,5-二苯甲基-3-(4-甲氧基苯)-1H-吡唑
• 英文名称: 5-(dimethylamino)-2-hydroxy-3-methoxybenzaldehyde
• 英文别名: 5-Dimethylamino-2-hydroxy-3-methoxybenzaldehyde
• CAS: 262614-68-6
• 化学式: C₁₀H₁₃NO₃
• mdl: MFCD06858768
• 分子量: 195.218
• InChiKey: LBHPPCCDWYBGQF-UHFFFAOYSA-N

物化性质

• 熔点：
  65 °C
• 沸点：
  321.3±42.0 °C(Predicted)
• 密度：
  1.208±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-二甲基氨基-2-羟基-3-甲氧基苯甲醛 在 polymer supported borohydride 、 三乙胺 作用下， 以 甲醇 为溶剂， 反应 20.0h， 生成 4-(dimethylamino)-2-methoxy-6-({[2-(4-nitrophenyl)ethyl]amino}methyl)phenol
  参考文献：
  名称：

  Synthesis of small molecule CDC25 phosphatases inhibitors

  摘要：

  A targeted library of small molecules has been prepared to optimize the biological activity of BN82002, our initial lead compound, recently described as an original inhibitor of CDC25 phosphatases. Some of these compounds inhibit CDC25 in the micromolar range and therefore reinforce the interest of CDC25 as an anticancer target. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.09.041
• 作为产物：
  描述：

  聚合甲醛 、 2-羟基-3-甲氧基-5-硝基苯甲醛 在 palladium 10% on activated carbon 、 氢气 作用下， 以 乙醇 、 水 为溶剂， 20.0 ℃ 、100.0 kPa 条件下， 反应 24.0h， 以75%的产率得到5-二甲基氨基-2-羟基-3-甲氧基苯甲醛
  参考文献：
  名称：

  Efficient synthesis and fluorescence properties of highly functionalized 2-aryl-quinazolin-4(3H)-ones

  摘要：

  Three different methodologies for the preparation of highly substituted 2-aryl-quinazolin-4(3H)-ones including short and high-yielding reaction sequences are described. The 2-aryl-substituent of most of the target compounds bears three functional groups. The fluorescence properties of these compounds are presented and potential correlations between structure and optical properties are discussed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.03.139

文献信息

• Cdc25 photophatase inhibitors
  申请人：——

  公开号：US20040034103A1

  公开（公告）日：2004-02-19

  The invention concerns novel cdc25 phosphatase inhibitors, and in particular cdc25-C, which correspond to the general formula (I) wherein: A represents a carbocyclic aryl radical optionally substituted 1 to 3 times by one or more radicals independently selected among a halogen atom and an alkyl, hydroxy, alkoxy, alkylthio or NR 1 R 2 radical wherein R 1 and R 2 represent a hydrogen atom or an alkyl radical or R 1 and R 2 form together with the nitrogen atom a heterocycle of 4 to 7 members comprising 1 to 2 heteroatoms, the members required to complete the heterocycle being selected independently among the CR 3 R 4 —, —O—, —S and NR 5 -radicals, R 3 and R 4 representing independently each time they are involved a hydrogen atom or an alkyl, hydroxy, alkoxy, amino, alkylamino or dialkylamino radical, and R 5 representing independently each time it is involved a hydrogen atom or an alkyl radical, or A represents a phenyl radical substituted by a phenyl radical optionally substituted 1 to 3 times by one or more radicals selected independently among a halogen atom and an alkyl, hydroxy, alkoxy, alkylthio or NR 1 R 2 radical wherein R 1 and R 2 represent a hydrogen atom or an alkyl radical; B represents a —(CH 2 ) i —(CO)— or —NH—CO—(CH 2 ) n or —(CH 2 ) p and i and n being integers from 0 to 2 and p being an integer from 0 to 1; W represents a hydrogen atom or an alkyl radical; X represents a —(CH 2 ) q — or (CH 2 ) j —CO—(CH 2 ) r —, q being an integer from 1 to 4 and j and r being integers from 0 to 6; Y represents in particular a nitrophenyl, aminophenyl, alkylaminophenyl or dialkylaminophenyl radical or the radical (T). 1

  该发明涉及新型cdc25磷酸酶抑制剂，特别是cdc25-C，其对应于一般式(I)，其中：A代表一个通过卤原子、烷基、羟基、烷氧基、烷基硫基或NR1R2基团中独立选择的一个或多个基团1至3次取代的碳环芳基，其中R1和R2分别表示氢原子或烷基基团，或者R1和R2与氮原子一起形成包括1至2个杂原子的4至7个成员的杂环，用于完成杂环的成员独立选择于CR3R4—、—O—、—S和NR5基团中，其中R3和R4在涉及时分别表示氢原子或烷基、羟基、烷氧基、氨基、烷基氨基或二烷基氨基基团，R5在涉及时表示氢原子或烷基基团，或者A代表一个苯基基团，该苯基基团通过一个或多个基团1至3次独立选择的卤原子和烷基、羟基、烷氧基、烷基硫基或NR1R2基团取代；B代表一个—(CH2)i—(CO)—或—NH—CO—(CH2)n或—(CH2)p的基团，其中i和n为0至2的整数，p为0至1的整数；W代表氢原子或烷基基团；X代表一个—(CH2)q—或(CH2)j—CO—(CH2)r—的基团，其中q为1至4的整数，j和r为0至6的整数；Y特别代表一个硝基苯基、氨基苯基、烷基氨基苯基或二烷基氨基苯基基团或基团(T)。
• New derivatives of amidines, their preparation, their use as medicaments and the pharmaceutical compositions containing them
  申请人：Auvin Serge

  公开号：US20050261269A1

  公开（公告）日：2005-11-24

  Novel derivatives of amidines of formula wherein the substituents are defined as in the specification which are useful for inhibiting activity on NO-synthase enzymes producing nitrogen mono oxide and/or trapping the reactive oxygen species (ROS) making them useful for treating various diseases.

  该项发明涉及公式中所定义的取代基的新型氨基甲酸酰胺衍生物，其对产生一氧化氮的NO合酶酶活性具有抑制作用，并且对于捕获反应性氧化物种（ROS）也具有作用，因此对于治疗各种疾病是有用的。
• Inhibitors of Cdc25 phosphatases
  申请人：Prevost Gregoire

  公开号：US20060154933A1

  公开（公告）日：2006-07-13

  A method of inhibiting cdc25 phosphatases in warm-blooded animals comprising administering to warm-blooded animals in need thereof an effective amount of a compound of the formula wherein the substituents are defined as in the specification.

  抑制温血动物cdc25磷酸酯酶的一种方法，包括向需要该方法的温血动物施用有效量的以下化合物：其中取代基的定义如规范中所述。
• Inhibitors of cdc25 phosphatases
  申请人：Prevost Gregoire

  公开号：US20060235027A1

  公开（公告）日：2006-10-19

  A method of inhibiting cdc25 phosphatases in warm-blooded animals comprising administering to warm-blooded animals in need thereof an effective amount of a compound of the formula wherein the substituents are defined as in the specification.

  抑制温血动物中cdc25磷酸酶的方法，包括向需要该方法的温血动物施用一种有效量的化合物，该化合物的公式如下：其中取代基的定义如规范中所述。
• Experimental and theoretical studies on a new sulfonamide derivative and its copper complex: Synthesis, FT-IR, NMR, DFT, molecular docking and in silico investigations
  作者：Saliha Alyar、Mustafa Tuğfan Bilkan、Mehmet Fatih Karataş、Çiğdem Bilkan、Hamit Alyar

  DOI：10.1016/j.molstruc.2024.137531

  日期：2024.4

  antibacterial and antimicrobial agents in treating infections. In this study, a new sulfonamide derivative and its Cu(II) complex were produced and characterized due to their biological and medical importance. The structures of the produced compounds were elucidated using CHNS elemental analysis, spectroscopic techniques (FT-IR, NMR), and quantum chemical calculations. Vibrational modes, molecular electrostatic

  磺酰胺及其衍生物是治疗感染的重要抗菌剂和抗微生物剂。在这项研究中，生产了一种新的磺酰胺衍生物及其 Cu(II) 络合物，并对其生物学和医学重要性进行了表征。使用 CHNS 元素分析、光谱技术（FT-IR、NMR）和量子化学计算阐明了所产生的化合物的结构。对每种化合物进行了振动模式、分子静电势图和 HOMO-LUMO 分析。计算了化合物的重要反应描述符，并揭示了溶剂介质对这些参数的影响。此外，还确定了药物相似性、ADME、毒性、分子对接和碳酸酐酶的活性结果（生物学和医学研究的重要参数）。