5-氯-2-(1H-1,2,4-三唑-1-基)苯胺 | 450399-92-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-氯-2-(1H-1,2,4-三唑-1-基)苯胺
• 英文名称: 5-chloro-2-(1H-1,2,4-triazol-1-yl)aniline
• 英文别名: 5-chloro-2-(1,2,4-triazol-1-yl)aniline
• CAS: 450399-92-5
• 化学式: C₈H₇ClN₄
• mdl: MFCD04971015
• 分子量: 194.623
• InChiKey: HJSKDFBSZMCRAJ-UHFFFAOYSA-N

物化性质

• 沸点：
  396.6±52.0 °C(Predicted)
• 密度：
  1.49±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  56.7
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090
• WGK Germany：
  3
• 危险标志：
  GHS07
• 危险性描述：
  H319,H413
• 危险性防范说明：
  P305 + P351 + P338

反应信息

• 作为产物：
  描述：

  2-溴-5-氯硝基苯 在 trans-N,N'-dimethyl-1,2-cyclohexyldiamine 、 potassium phosphate 、 copper(l) iodide 、 铁粉 、 氯化铵 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 生成 5-氯-2-(1H-1,2,4-三唑-1-基)苯胺
  参考文献：
  名称：

  Discovery of an Orally Bioavailable and Central Nervous System (CNS) Penetrant mGlu₇ Negative Allosteric Modulator (NAM) in Vivo Tool Compound: N-(2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl)-4-(cyclopropylmethoxy)-3-methoxybenzamide (VU6012962)

  摘要：

  Herein, we report the discovery of a new, orally bioavailable and CNS-penetrant metabotropic glutamate receptor 7 (mGlu(7)) negative allosteric modulator (NAM) that achieves exposure in cerebral spinal fluid (CSF) 2.5x above the in vitro IC50 at minimum effective doses (MEDs) of 3 mg/kg in preclinical anxiety models.

  DOI：

  10.1021/acs.jmedchem.8b01810

文献信息

• Non-crystallizable pi-conjugated molecular glass mixtures, charge transporting molecular glass mixtures, luminescent molecular glass mixtures, or combinations thereof for organic light emitting diodes and other organic electronics and photonics applications
  申请人：MOLECULAR GLASSES, INC.

  公开号：US10240084B2

  公开（公告）日：2019-03-26

  The present invention provides charge transporting molecular glass mixtures, luminescent molecular glass mixtures, or combinations thereof comprising at least two nonpolymeric compounds each independently corresponding to the structure (R1Y1)p[(Z1Y2)mR2Y3]nZ2Y4R3 wherein m is zero or one; n is zero up to an integer at which said compound starts to become a polymer; p is an integer of from one to eight; each R1 and R3 is independently a monovalent aliphatic or cycloaliphatic hydrocarbon group having 1 to 20 carbon atoms, an aromatic group or a multicyclic aromatic nucleus; R2, Z1, and Z2 each independently represent multivalent aliphatic or cycloaliphatic hydrocarbon groups having 1 to 20 carbon atoms or an aromatic group; and Y1, Y2, Y3 and Y4 each independently represent a triple bond, a double bond, or a single bond link.

  本发明提供电荷传输分子玻璃混合物、发光分子玻璃混合物或其组合，其包含至少两种各自独立对应于结构 (R1Y1)p[(Z1Y2)mR2Y3]nZ2Y4R3的非聚合物化合物 其中m为0或1；n为0直至所述化合物开始成为聚合物时的整数；p为1至8的整数；R1和R3各自独立地代表具有1至20个碳原子的一价脂肪族或环脂肪族烃基、芳香族基团或多环芳香族核；R2、Z1和Z2各自独立地代表具有1至20个碳原子的多价脂肪族或环脂肪族烃基或芳香族基团；以及Y1、Y2、Y3和Y4各自独立地代表三键、双键或单键连接。
• [EN] OXAMIDE DERIVATIVES, PREPARATION METHOD THEREFOR AND USE THEREOF IN MEDICINE<br/>[FR] DÉRIVÉS D'OXAMIDE, LEUR PROCÉDÉ DE PRÉPARATION ET LEUR UTILISATION EN MÉDECINE<br/>[ZH] 草酰胺类衍生物、其制备方法及其在医药上的应用
  申请人：SHENZHEN SALUBRIS PHARM CO LTD

  公开号：WO2021110076A1

  公开（公告）日：2021-06-10

  属于化学药物技术领域，涉及草酰胺类衍生物、其制备方法及其在医药上的应用。具体而言，提供式(I)的化合物或其立体异构体、互变异构体、药学上可接受的盐。这些化合物是选择性因子XIa(Factor XIa，简称FXIa)的抑制剂，还涉及包含这些化合物的药物组合物以及使用该化合物治疗血栓栓塞等疾病的药物中的用途。
• Non-crystallizable Pi-conjugated Molecular Glass Mixtures, Charge Transporting Molecular Glass Mixtures, Luminescent Molecular Glass Mixtures, or Combinations Thereof for Organic Light Emitting Diodes and other Organic Electronics and Photonics Applications
  申请人：Molaire Consulting

  公开号：US20150275076A1

  公开（公告）日：2015-10-01

  The present invention provides charge transporting molecular glass mixtures, luminescent molecular glass mixtures, or combinations thereof comprising at least two nonpolymeric compounds each independently corresponding to the structure (R 1 Y 1 ) p [(Z 1 Y 2 ) m R 2 Y 3 ] n Z 2 Y 4 R 3 wherein m is zero or one; n is zero up to an integer at which said compound starts to become a polymer; p is an integer of from one to eight; each R 1 and R 3 is independently a monovalent aliphatic or cycloaliphatic hydrocarbon group having 1 to 20 carbon atoms, an aromatic group or a multicyclic aromatic nucleus; R 2 , Z 1 , and Z 2 each independently represent multivalent aliphatic or cycloaliphatic hydrocarbon groups having 1 to 20 carbon atoms or an aromatic group; and Y 1 , Y 2 , Y 3 and Y 4 each independently represent a triple bond, a double bond, or a single bond link.
• [EN] THROMBIN INHIBITORS<br/>[FR] INHIBITEURS DE THROMBINE
  申请人：MERCK & CO INC

  公开号：WO2002064211A1

  公开（公告）日：2002-08-22

  Compounds of the invention are useful in inhibiting thrombin and treating blood coagulation and cardiovascular disorders and have the following structure: (e), (g).
• Discovery of an Orally Bioavailable and Central Nervous System (CNS) Penetrant mGlu₇ Negative Allosteric Modulator (NAM) in Vivo Tool Compound: <i>N</i>-(2-(1<i>H</i>-1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl)-4-(cyclopropylmethoxy)-3-methoxybenzamide (VU6012962)
  作者：Carson W. Reed、Samantha E. Yohn、Jordan P. Washecheck、Hanna F. Roenfanz、Marc C. Quitalig、Vincent B. Luscombe、Matthew T. Jenkins、Alice L. Rodriguez、Darren W. Engers、Anna L. Blobaum、P. Jeffrey Conn、Colleen M. Niswender、Craig W. Lindsley

  DOI：10.1021/acs.jmedchem.8b01810

  日期：2019.2.14

  Herein, we report the discovery of a new, orally bioavailable and CNS-penetrant metabotropic glutamate receptor 7 (mGlu(7)) negative allosteric modulator (NAM) that achieves exposure in cerebral spinal fluid (CSF) 2.5x above the in vitro IC50 at minimum effective doses (MEDs) of 3 mg/kg in preclinical anxiety models.