3,4-二硝基苯甲酰氯 | 24376-18-9

• 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: 3,4-二硝基苯甲酰氯
• 英文名称: 3,4-dinitrobenzoyl chloride
• CAS: 24376-18-9
• 化学式: C₇H₃ClN₂O₅
• 分子量: 230.564
• InChiKey: ZEMNPBSGWVIXTF-UHFFFAOYSA-N

物化性质

• 熔点：
  345-347 °C
• 沸点：
  377.5±22.0 °C(Predicted)
• 密度：
  1.652±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 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：
  109
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3,4-二硝基苯甲酰氯 在 盐酸 、 aluminum (III) chloride 、 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 、 二氯甲烷 、 氯仿 为溶剂， 反应 27.0h， 生成 甲苯咪唑
  参考文献：
  名称：

  Design and synthesis of a novel candidate compound NTI-007 targeting sodium taurocholate cotransporting polypeptide [NTCP]–APOA1–HBx–Beclin1-mediated autophagic pathway in HBV therapy

  摘要：

  Sodium taurocholate cotransporting polypeptide (NTCP) is a multiple transmembrane transporter predominantly expressed in the liver, functioning as a functional receptor for HBV. Through our continuous efforts to identify NTCP as a novel HBV target, we designed and synthesized a series of new compounds based on the structure of our previous compound NT-5. Molecular docking and MD simulation validated that a new compound named NTI-007 can tightly bind to NTCP, whose efficacy was also measured in vitro virological examination and cytotoxicity studies. Furthermore, autophagy was observed in NTI-007 incubated HepG2.2.15 cells, and results of q-PCR and Western blotting revealed that NTI-007 induced autophagy through NTCP-APOA1-HBx-Beclin1-mediated pathway. Taken together, considering crucial role of NTCP in HBV infection, NTCP-mediated autophagic pathway may provide a promising strategy of HBV therapy and given efficacy of NTI-007 triggering autophagy. Our study suggests pre-clinical potential of this compound as a novel anti-HBV drug candidate. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2015.01.020
• 作为产物：
  描述：

  3,4-二硝基苯甲酸 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 生成 3,4-二硝基苯甲酰氯
  参考文献：
  名称：

  Low-temperature X-ray structural studies of the ester and ether derivatives of cis- and trans-4-tert-butyl cyclohexanol and 2-adamantanol: application of the variable oxygen probe to determine the relative σ-donor ability of C–H and C–C bonds

  摘要：

  本文报道了五个顺式和三个反式4-叔丁基环己醇以及六个2-金刚烷醇酯和醚衍生物的低温X射线结构研究结果。对于轴向醇（5）、赤道醇（6）和2-金刚烷醇衍生物（7）的衍生物，C─OR键距离与pKa(ROH)的关系图分别给出了斜率为-2.77×10^-3、-2.86×10^-3和-3.05×10^-3。鉴于斜率之间的相对差异较小，无法明确区分C─H键和C─C键的相对σ-供体能力。

  DOI：

  10.1039/b303453d

文献信息

• Diversity-oriented synthesis of novel polycyclic scaffolds using polymer-bound reagents
  作者：Domingo García-Cuadrado、Sofia Barluenga、Nicolas Winssinger

  DOI：10.1039/b807869f

  日期：——

  A concise sequence utilizing a Petasis three component reaction followed by a tandem aza-Cope–Mannich cyclization afforded novel polycyclic heterocycles in good yield; alternative iminium cyclization based on a Pictet–Spengler reaction or aminal formation led to divergent pathways affording skeletal diversity.

  通过Petasis三组分反应与随后的aza-Cope-Mannich串联环化反应，简洁地合成了产率良好的新型多环杂环化合物；基于Pictet-Spengler反应或氨基醛缩合的亚胺环化提供了不同的途径，导致了骨架多样性。
• [EN] BENZIMIDAZOLES AND BENZOTHIAZOLES AS INHIBITORS OF MAP KINASE<br/>[FR] BENZIMIDAZOLES ET BENZOTHIAZOLES UTILISES COMME INHIBITEURS DE LA MAP KINASE
  申请人：LILLY CO ELI

  公开号：WO2004014900A1

  公开（公告）日：2004-02-19

  The present invention provides kinase inhibitors of Formula I: wherein W represents inter alia imidazol, oxazol, pyrazol, thiazol as triazol, which are substituted by phenyl or thienyl. The disclosed compounds inhibit p-38 kinase and are useful in the treatment of metastasis or rheumatoid arthritis.

  本发明提供了一种化合物I的激酶抑制剂：其中W代表咪唑、噁唑、吡唑、噻唑或三唑等，这些化合物被苯基或噻吩基取代。所公开的化合物抑制p-38激酶，在转移或类风湿性关节炎的治疗中很有用。
• F-18 RADIOLABELED COMPOUNDS FOR DIAGNOSING AND MONITORING KIDNEY FUNCTION
  申请人：KASINA LAILA INNOVA PHARMACEUTICALS PRIVATE LIMITED

  公开号：US20140086837A1

  公开（公告）日：2014-03-27

  The invention relates to 18 F-labeled compounds of formula (I), hydrates, isomers, or pharmaceutically acceptable salts thereof, process for their preparation and pharmaceutical compositions. The invention relates to the methods of diagnosing kidney function in humans by PET imaging.

  这项发明涉及到式(I)的18F标记化合物，以及它们的水合物、异构体或药学上可接受的盐，以及它们的制备方法和药物组合物。该发明涉及通过PET成像诊断人类肾功能的方法。
• Hyperconjugation Involving Strained Carbon–Carbon Bonds. Structural Analysis of Ester and Ether Derivatives and One-Bond ¹³C–¹³C Coupling Constants of α- and β-Nopinol
  作者：Shinn Dee Yeoh、Colin E. Skene、Jonathan M. White

  DOI：10.1021/jo3020243

  日期：2013.1.18

  σC–C–σ*C–O interactions involving the strained carbon–carbon bonds of α- and β-nopinol, and their ester and ether derivatives have been demonstrated in the solid state using the variable oxygen probe. These hyperconjugative interactions are manifested as a strong response of the C–OR bond distance to the electron demand of the OR substituent. Although the effects upon the donor C–C bond distances are

  σ C-C -σ* C-O涉及α-和β-nopinol，和它们的酯和醚衍生物的应变碳-碳键的相互作用已在固态使用可变氧探头被证明。这些超共轭相互作用表现为C-OR键距离对OR取代基的电子需求的强烈响应。尽管对供体CC键距离的影响不够大，无法通过X射线晶体学测量，但它们的确对13 C- 13产生了系统且可测量的影响C单键耦合常数。对于施主CC键，随着OR的电子需求增加，耦合常数降低，与该键的弱化相一致，而中间CC键耦合常数则与键增强相符，其增加。
• Anthelmintic 5(6)-benzene ring substituted benzimidazole-2-carbamates
  申请人：Syntex (U.S.A.) Inc.

  公开号：US04139626A1

  公开（公告）日：1979-02-13

  Benzene ring substituted benzimidazole-2-carbamate derivatives represented by the formula: ##STR1## where R is a lower alkyl group having 1 to 4 carbon atoms; ##STR2## is a 5, 6, 7 or 8 membered heterocyclic ring containing 1 to 2 hetero atoms; the ##STR3## substitution being at the 5(6)-position; and the pharmaceutically acceptable salts thereof. The compounds are useful as pesticides, particularly as anthelmintic and antifungal agents.

  苯环取代的苯并咪唑-2-氨基甲酸酯衍生物，其由以下公式表示：##STR1## 其中R是具有1至4个碳原子的低级烷基；##STR2## 是一个包含1至2个杂原子的5、6、7或8成员杂环；##STR3## 取代位于5(6)-位置；以及药用可接受的盐。这些化合物作为农药特别有用，尤其是作为驱虫剂和抗真菌剂。