4-pyridinecarboxaldehyde hydrochloride | 93061-73-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 4-pyridinecarboxaldehyde hydrochloride
• 英文别名: 4-pyridinecarbaldehyde hydrochloride；isonicotinoyl；pyridine-4-carbaldehyde ; hydrochloride；Pyridin-4-carbaldehyd; Hydrochlorid；Pyridine-4-carbaldehyde;hydrochloride
• CAS: 93061-73-5
• 化学式: C₆H₅NO*ClH
• 分子量: 143.573
• InChiKey: CURKKCDREOEDCT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.32
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  30
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-硝基苯磺酰肼 、 4-pyridinecarboxaldehyde hydrochloride 以 四氢呋喃 为溶剂， 以58%的产率得到4-nitro-N-(pyridin-4-ylmethylideneamino)benzenesulfonamide;hydrochloride
  参考文献：
  名称：

  Relationship between structure and antineoplastic activity of (arylsulfonyl)hydrazones of 4-pyridinecarboxaldehyde

  摘要：

  The effects of various structural modifications on the antineoplastic activity of (arylsulfonyl)hydrazones of 4-pyridinecarboxaldehyde were examined in mice bearing either Sarcoma 180 or P388 leukemia. The introduction of different functional groups into the phenyl ring of the benzenesulfonyl moiety did not alter tumor inhibitory activity appreciably, and the pyridine ring could be replaced by 4-nitrobenzene without loss of antineoplastic activity. However, the aldehyde proton and the hydrazone proton alpha to the sulfonyl group were essential, and their substitution resulted in inactive anticancer agents.

  DOI：

  10.1021/jm00379a027
• 作为产物：
  描述：

  4-吡啶甲醇盐酸盐 在 cucurbit[8]uril 、 2-碘酰基苯甲酸 作用下， 以 水 为溶剂， 生成 4-pyridinecarboxaldehyde hydrochloride
  参考文献：
  名称：

  底物对葫芦[8]尿素催化氧化芳基醇的取代作用

  摘要：

  基于藜芦醇，邻碘氧基苯甲酸（IBX）和葫芦[8]尿素（Q [8]）之间的三元主客体包合配合物的形成，底物取代基对IBX氧化芳基醇至芳烃的影响描述了在水性溶剂中通过Q [8]超分子催化的相应醛。对电子具有不同取代基作用的芳基醇，例如2,3,4-甲氧基苄基醇和2,3,4-吡啶甲醇甲醇盐酸盐，已经过IBX流程在室温下，在不存在和存在Q [8]的情况下氧化。Q [8]的催化能力表明，取代基对芳醇的α-碳的电子效应对于Q [8]的催化氧化至关重要，并从机理上建议Q [8]的超分子催化作用是：对醇的贡献主要是对取代基的负诱导作用。

  DOI：

  10.1016/j.molcata.2013.03.010

文献信息

• Synthesis, spectroscopic characterization of new series of alizarin derivatives and their anti-microbial activities: DFT and molecular docking approach
  作者：Sofia Zazouli、Mohammed Chigr、Hajar Atmani、Ahmed Jouaiti

  DOI：10.1016/j.molstruc.2022.132527

  日期：2022.5

  synthesized with a reaction yield of 89–93% as antibacterial agents. Characterization of the three ligands was deduced by the analysis of NMR (1H and 13C NMR), UV–Vis, FT-IR spectroscopy, and mass spectrometry technique. Standard functional B3LYP/6–31G(d,p) density functional theory (DFT) calculations method in the aqueous phase were utilized for these synthesized molecules. The optimized molecular geometry

  设计并合成了一系列含有吡啶部分的新型茜素衍生物，其作为抗菌剂的反应收率为 89-93%。通过核磁共振（1 H 和13C NMR)、UV-Vis、FT-IR 光谱和质谱技术。水相中的标准功能 B3LYP/6–31G(d,p) 密度泛函理论 (DFT) 计算方法用于这些合成分子。进行了优化的分子几何形状、热自由能、分子静电势和非线性光学研究。使用 HOMO-LUMO 能量计算和 Mulliken 原子电荷证明了分子内的电荷转移。此外，进行对接研究以预测和描述 FabH 酶与三种茜素衍生物的相互作用。该结果表明标题化合物对细菌感染具有有效的抑制剂作用。
• Cyanoalkylamino derivatives as protease inhibitors
  申请人：Black Cameron

  公开号：US20050014941A1

  公开（公告）日：2005-01-20

  The present invention is directed to novel cyanoalkylamino derivatives that are inhibitors of cysteine protease such as cathepsins K, S, B and L, in particular cathepsin K Pharmaceutical composition comprising these compounds, method of treating diseases mediated by unregulated cysteine protease activity, in particular cathepsin K utilizing these compounds and methods of preparing these compounds are also disclosed.

  本发明涉及一种新型的氰基烷基氨基衍生物，其为半胱氨酸蛋白酶抑制剂，例如cathepsin K、S、B和L，特别是cathepsin K。本发明还涉及包含这些化合物的药物组合物，治疗由不受调节的半胱氨酸蛋白酶活性介导的疾病的方法，特别是利用这些化合物治疗cathepsin K，以及制备这些化合物的方法。
• 1,3,4-oxadiazole amide derivative compound as histone deacetylase 6 inhibitor, and pharmaceutical composition containing same
  申请人：Chong Kun Dang Pharmaceutical Corp.

  公开号：US10584117B2

  公开（公告）日：2020-03-10

  The present invention relates to novel compounds having histone deacetylase 6 (HDAC6) inhibitory activity, stereoisomers thereof or pharmaceutically acceptable salts thereof, the use thereof for the preparation of therapeutic medicaments, pharmaceutical compositions containing the same, a method for treating diseases using the composition, and methods for preparing the novel compounds. The novel compounds, stereoisomers thereof or pharmaceutically acceptable salts thereof according to the present invention have histone deacetylase 6 (HDAC6) inhibitory activity and are effective for the prevention or treatment of HDAC6-mediated diseases, including infectious diseases; neoplasms; endocrine, nutritional and metabolic diseases; mental and behavioral disorders; neurological diseases; diseases of the eye and adnexa; cardiovascular diseases; respiratory diseases; digestive diseases; diseases of the skin and subcutaneous tissue; diseases of the musculoskeletal system and connective tissue; or congenital malformations, deformations and chromosomal abnormalities.

  本发明涉及具有组蛋白去乙酰化酶6（HDAC6）抑制活性的新型化合物、其立体异构体或其药学上可接受的盐、其用于制备治疗药物的用途、含有其的药物组合物、使用该组合物治疗疾病的方法以及制备该新型化合物的方法。根据本发明的新型化合物、其立体异构体或其药学上可接受的盐具有组蛋白去乙酰化酶6（HDAC6）抑制活性，可有效预防或治疗HDAC6介导的疾病，包括感染性疾病；肿瘤；内分泌、营养和代谢性疾病；精神和行为障碍；神经系统疾病；眼睛和附件疾病；心血管疾病；呼吸系统疾病；消化系统疾病；皮肤和皮下组织疾病；肌肉骨骼系统和结缔组织疾病；或先天性畸形、变形和染色体异常。
• 1,3,4-OXADIAZOLE AMIDE DERIVATIVE COMPOUND AS HISTONE DEACETYLASE 6 INHIBITOR, AND PHARMACEUTICAL COMPOSITION CONTAINING SAME
  申请人：Chong Kun Dang Pharmaceutical Corp.

  公开号：EP3330259B1

  公开（公告）日：2020-06-10
• Antitumor and immunosuppressive 4-carbamoylimidazolium-5-olate derivatives, pharmaceutical composition and production thereof
  申请人：SUMITOMO CHEMICAL COMPANY, LIMITED

  公开号：EP0024172B1

  公开（公告）日：1983-05-11