1-(氯甲基)-3-硝基-5-(三氟甲基)苯 | 1044271-89-7

• 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: 1-(氯甲基)-3-硝基-5-(三氟甲基)苯
• 英文名称: 1-(chloromethyl)-3-nitro-5-(trifluoromethyl)benzene
• 英文别名: 3-nitro-5-trifluoromethylbenzyl chloride；1-chloromethyl-3-nitro-5-trifluoromethyl-benzene
• CAS: 1044271-89-7
• 化学式: C₈H₅ClF₃NO₂
• 分子量: 239.581
• InChiKey: ZZHLGDSKENSUSJ-UHFFFAOYSA-N

物化性质

• 沸点：
  263.3±35.0 °C(Predicted)
• 密度：
  1.474±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(氯甲基)-3-硝基-5-(三氟甲基)苯 在 吡啶 、 palladium 10% on activated carbon 、 氢气 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 20.0h， 生成 phenyl N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamate
  参考文献：
  名称：

  CYCLOPROPANECARBOXAMIDO-SUBSTITUTE AROMATIC COMPOUNDS AS ANTI-TUMOR AGENTS

  摘要：

  提供了一种环丙烷羧胺基取代芳香化合物，可抑制蛋白激酶，并在抗肿瘤领域中使用。具体来说，提供了酪氨酸激酶抑制剂和Raf激酶抑制剂作为抗肿瘤药物，以及它们的制备、药物组合物和在癌症治疗中的应用。

  公开号：

  US20150197511A1
• 作为产物：
  描述：

  3-硝基-5-(三氟甲基)苯甲酸 在 硼烷四氢呋喃络合物 、 五氯化磷 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 生成 1-(氯甲基)-3-硝基-5-(三氟甲基)苯
  参考文献：
  名称：

  Development of 3,5-Dinitrobenzylsulfanyl-1,3,4-oxadiazoles and Thiadiazoles as Selective Antitubercular Agents Active Against Replicating and Nonreplicating Mycobacterium tuberculosis

  摘要：

  Herein, we report the discovery and structure activity relationships of 5-substituted-2-[(3,5-dinitrobenzyl)-sulfanyl]-1,3,4-oxadiazoles and 1,3,4-thiadiazoles as a new class of antituberculosis agents. The majority of these compounds exhibited outstanding in vitro activity against Mycobacterium tuberculosis CNCTC My 331/88 and six multidrug-resistant clinically isolated strains of M. tuberculosis, with minimum inhibitory concentration values as low as 0.03 mu M (0.011-0.026 mu g/mL). The investigated compounds had a highly selective antimycobacterial effect because they showed no activity against the other bacteria or fungi tested in this study. Furthermore, the investigated compounds exhibited low in vitro toxicities in four proliferating mammalian cell lines and in isolated primary human hepatocytes. Several in vitro genotoxicity assays indicated that the selected compounds have no mutagenic activity. The oxadiazole and thiadiazole derivatives with the most favorable activity/toxicity profiles also showed potency comparable to that of rifampicin against the nonreplicating streptomycin-starved M. tuberculosis 18b-Lux strain, and therefore, these derivatives, are of particular interest.

  DOI：

  10.1021/acs.jmedchem.5b00608

文献信息

• Pteridinone derivatives as PI3-kinases inhibitors
  申请人：Boehringer Ingelheim Pharma GmbH & Co. KG

  公开号：EP1953163A1

  公开（公告）日：2008-08-06

  New compounds of formula 1 are provided which by virtue of their pharmaceutical activity as PI3-kinase modulators may be used in the therapeutic field for the treatment of inflammatory or allergic diseases. Examples of these include inflammatory and allergic respiratory complaints, inflammatory diseases of the gastro-intestinal tract and motor apparatus, inflammatory and allergic skin diseases, inflammatory eye diseases, diseases of the nasal mucosa, inflammatory or allergic conditions involving autoimmune reactions or inflammations of the kidney.

  根据其作为PI3-激酶调节剂的药理活性，提供了公式1的新化合物，可用于治疗炎症或过敏性疾病的治疗领域。 这些例子包括炎症和过敏性呼吸道疾病，胃肠道和运动器官的炎症性疾病，炎症性和过敏性皮肤疾病，炎症性眼病，鼻黏膜疾病，涉及自身免疫反应或肾脏炎症的炎症性或过敏性疾病。
• [EN] CYCLOPROPANECARBOXAMIDO-SUBSTITUTE AROMATIC COMPOUNDS AS ANTI-TUMOR AGENTS<br/>[FR] COMPOSÉS AROMATIQUES CYCLOPROPANECARBOXAMIDO-SUBSTITUÉS UTILISABLES EN TANT QU'AGENTS ANTI-TUMORAUX
  申请人：CROWN BIOSCIENCE INC TAICANG

  公开号：WO2014000418A1

  公开（公告）日：2014-01-03

  Provided are cyclopropanecarboxamido-substituted aromatic compounds that inhibit protein kinases and their use in anti-tumor area. In particular, tyrosine-kinase inhibitors and Raf-kinase inhibitors as anti-tumor agents, their preparation, pharmaceutical composition, and their use in the treatment of cancer are also provided.

  提供了环丙烷羧酰胺取代的芳香化合物，其抑制蛋白激酶并在抗肿瘤领域中的应用。特别是作为抗肿瘤药物的酪氨酸激酶抑制剂和Raf激酶抑制剂，还提供了它们的制备、药物组成以及它们在癌症治疗中的应用。
• PTERIDINONE DERIVATIVES AS P13-KINASES INHIBITORS
  申请人：Giovannini Riccardo

  公开号：US20100099680A1

  公开（公告）日：2010-04-22

  New compounds of Formula (1) are provided which by virtue of their pharmaceutical activity as PI3-kinase modulators may be used in the therapeutic field for the treatment of inflammatory or allergic diseases. Examples of these include inflammatory and allergic respiratory complaints, inflammatory diseases of the gastro-intestinal tract and motor apparatus, inflammatory and allergic skin diseases, inflammatory eye diseases, diseases of the nasal mucosa, inflammatory or allergic conditions involving autoimmune reactions or inflammations of the kidney.

  提供了Formula（1）的新化合物，由于其作为PI3-kinase调节剂的药理活性，可用于治疗炎症或过敏性疾病的治疗领域。其中包括炎症和过敏性呼吸道疾病，胃肠道和运动器官的炎症性疾病，炎症和过敏性皮肤疾病，炎症性眼部疾病，鼻黏膜疾病，涉及自身免疫反应或肾脏炎症的炎症或过敏性疾病。
• Cyclopropanecarboxamido-substitute aromatic compounds as anti-tumor agents
  申请人：Crown Bioscience Inc. (Taiwan)

  公开号：US09359338B2

  公开（公告）日：2016-06-07

  Provided are cyclopropanecarboxamido-substituted aromatic compounds that inhibit protein kinases and their use in anti-tumor area. In particular, tyrosine-kinase inhibitors and Raf-kinase inhibitors as anti-tumor agents, their preparation, pharmaceutical composition, and their use in the treatment of cancer are also provided.

  提供了环丙烷羧酰胺取代的芳香化合物，它们能够抑制蛋白激酶并在抗肿瘤领域中使用。特别是酪氨酸激酶抑制剂和Raf激酶抑制剂作为抗肿瘤剂，它们的制备、制药组合物以及在癌症治疗中的使用也被提供。
• PTERIDINONE DERIVATIVES AS PI3-KINASES INHIBITORS
  申请人：Boehringer Ingelheim International GmbH

  公开号：EP2114945B1

  公开（公告）日：2010-10-20