(3-cyanophenyl)(oxo)acetic acid | 1360877-55-9

• 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: (3-cyanophenyl)(oxo)acetic acid
• 英文别名: 2-(3-cyanophenyl)-2-oxoacetic acid
• CAS: 1360877-55-9
• 化学式: C₉H₅NO₃
• 分子量: 175.144
• InChiKey: TWCPYAADQBZDMK-UHFFFAOYSA-N

物化性质

• 沸点：
  343.8±34.0 °C(Predicted)
• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  78.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (3-cyanophenyl)(oxo)acetic acid 在 双氧水 、 4-羟乙基哌嗪乙磺酸 作用下， 生成 3-氰基苯甲酸
  参考文献：
  名称：

  [EN] COMPOSITIONS AND METHODS FOR IMAGING
  [FR] COMPOSITIONS ET PROCÉDÉS UTILISABLES EN IMAGERIE

  摘要：

  公开号：

  WO2012027274A3

文献信息

• Copper-catalysed synthesis of alkylidene 2-pyrrolinone derivatives from the combination of α-keto amides and alkynes
  作者：Qian Wen Tan、Praful Chovatia、Michael C. Willis

  DOI：10.1039/c8ob02205d

  日期：——

  A Cu(I)-catalysed addition and cyclisation sequence has been developed for the synthesis of (E)-alkylidene pyrrolinone derivatives. The reactions incorporate simple α-keto amides and alkynes as substrates, and employ a commercially available Cu(I) catalyst. The process tolerates good variation of both starting materials, and delivers the desired pyrrolinones in good yields, with high levels of stereocontrol

  已经开发了用于合成（E）-亚烷基吡咯烷酮衍生物的Cu（I）催化的加成和环化序列。该反应掺入简单的α-酮酰胺和炔烃作为底物，并使用可商购的Cu（I）催化剂。该方法耐受两种原料的良好变化，并以高收率提供所需的吡咯烷酮，并具有高水平的立体控制。
• 1, 2, 4-TRIAZOLONE DERIVATIVE
  申请人：Kuwada Takeshi

  公开号：US20130197217A1

  公开（公告）日：2013-08-01

  The present invention provides a 1,2,4-triazolone derivative represented by Formula (1A) having an antagonistic activity on the arginine-vasopressin 1b receptor or a pharmaceutically acceptable salt thereof and provides a pharmaceutical composition comprising the compound or the salt as an active ingredient, in particular, a therapeutic or preventive agent exhibiting favorable pharmacokinetics in a disease such as mood disorder, anxiety disorder, schizophrenia, Alzheimer's disease, Parkinson's disease, Huntington's chorea, eating disorder, hypertension, gastrointestinal disease, drug addiction, epilepsy, cerebral infarction, cerebral ischemia, cerebral edema, head injury, inflammation, immune-related disease, or alopecia.

  本发明提供了一种1,2,4-三唑酮衍生物，其表示为式（1A），具有对精氨酸加压素1b受体的拮抗活性或其药用盐，并提供了包含该化合物或盐作为活性成分的药物组合物，特别是在诸如情绪障碍、焦虑障碍、精神分裂症、阿尔茨海默病、帕金森病、亨廷顿舞蹈症、进食障碍、高血压、胃肠疾病、药物成瘾、癫痫、脑梗死、脑缺血、脑水肿、头部损伤、炎症、免疫相关疾病或脱发等疾病中展现良好药代动力学的治疗或预防剂。
• 1,2,4-TRIAZOLONE DERIVATIVE
  申请人：TAISHO PHARMACEUTICAL CO., LTD

  公开号：EP2623499A1

  公开（公告）日：2013-08-07

  The present invention provides a 1,2,4-triazolone derivative represented by Formula (1A) having an antagonistic activity on the arginine-vasopressin 1b receptor or a pharmaceutically acceptable salt thereof and provides a pharmaceutical composition comprising the compound or the salt as an active ingredient, in particular, a therapeutic or preventive agent exhibiting favorable pharmacokinetics in a disease such as mood disorder, anxiety disorder, schizophrenia, Alzheimer's disease, Parkinson's disease, Huntington's chorea, eating disorder, hypertension, gastrointestinal disease, drug addiction, epilepsy, cerebral infarction, cerebral ischemia, cerebral edema, head injury, inflammation, immune-related disease, or alopecia.

  本发明提供了一种由式（1A）表示的对精氨酸-血管加压素 1b 受体具有拮抗活性的 1，2，4-三唑酮衍生物或其药学上可接受的盐，并提供了一种包含该化合物或该盐作为活性成分的药物组合物，特别是、在诸如情绪障碍、焦虑症、精神分裂症、阿尔茨海默病、帕金森病、亨廷顿舞蹈症、饮食失调、高血压、胃肠道疾病、药物成瘾、癫痫、脑梗塞、脑缺血、脑水肿、头部损伤、炎症、免疫相关疾病或脱发等疾病中表现出良好药代动力学的治疗剂或预防剂。
• Synthesis of Quinazolinones and Benzothiazoles Using α-Keto Acids under Ball Milling
  作者：Anoop Sharma、Jitender Singh、Anuj Sharma

  DOI：10.1021/acs.joc.3c02435

  日期：2024.4.19

  (23 derivatives) and benzothiazoles (23 derivatives) has been developed through stainless-steel-driven decarboxylative acyl radical generation from α-keto acids. A library of 2-arylquinazolinones and 2-arylbenzothiazoles has been prepared in moderate to good yields at room temperature. Moreover, control experiments and XPS studies supported the reduction (by zerovalent iron) of molecular oxygen through

  机械化学是指通过机械力（例如铣削、研磨或剪切）引发化学反应以实现化学转变。作为机械催化的体现，本文通过不锈钢驱动的 α-酮酸脱羧酰基自由基生成，开发了一种无氧化剂和无溶剂的喹唑啉酮（23 种衍生物）和苯并噻唑（23 种衍生物）的合成方法。 2-芳基喹唑啉酮和2-芳基苯并噻唑库已在室温下以中等至良好的产率制备。此外，控制实验和 XPS 研究支持通过球的适度磨损来还原分子氧（通过零价铁），从而通过 SET 过程促进超氧自由基阴离子的生成。
• Facile One-Pot Synthesis of Benzimidazole and Quinoxalin-2(1H)-one Scaffolds via Two-Component Coupling Reaction, Deprotection, and Intermolecular Cyclization
  作者：Jin Zhang、Zhi-Gang Xu、Zhong-Zhu Chen、Ying Tang、Lei Zuo、Dian-Yong Tang

  DOI：10.1055/s-0034-1379016

  日期：——

  Two scaffolds, namely benzimidazole and quinoxalin2(1H)-one, were synthesized by treating 2-(N-Boc-amino)phenylisocyanide (Boc: tert-butoxycarbonyl) with carboxylic acids and glyoxylic acids, respectively. The target compounds were generated directly after two-component coupling, deprotection, and intermolecular cyclization.