2-氨基-5-溴-4-氯-苯甲腈 | 671795-60-1

• 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: 2-氨基-5-溴-4-氯-苯甲腈
• 中文别名: 2-氨基-5-溴-4-氯苯腈
• 英文名称: 2-amino-5-bromo-4-chlorobenzonitrile
• CAS: 671795-60-1
• 化学式: C₇H₄BrClN₂
• 分子量: 231.479
• InChiKey: KJPRHLKWMOMEPN-UHFFFAOYSA-N

物化性质

• 沸点：
  324.6±42.0 °C(Predicted)
• 密度：
  1.81±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2926909090

反应信息

• 作为反应物：
  描述：

  2-氨基-5-溴-4-氯-苯甲腈 在 亚硝酸特丁酯 、 叠氮基三甲基硅烷 、 二正丁基氧化锡 、 臭氧 作用下， 以 甲醇 、 二氯甲烷 、 甲苯 、 乙腈 为溶剂， 反应 4.0h， 生成 9-bromo-8-chloro-5,6-dihydro-4H-1,2,3,3a-tetraazabenzo[e]azulen-5-one
  参考文献：
  名称：

  Synthesis of Fused Tetrazole Derivatives via a Tandem Cycloaddition and N-Allylation Reaction and Parallel Synthesis of Fused Tetrazole Amines

  摘要：

  A method for the synthesis of novel fused tricyclic tetrazoles from allylic bromides generated by the recently discovered DiazAll reaction has been developed. This new tandem reaction comprises a cycloaddition between a nitrile and (TMS)N-3 followed by an intramolecular N-allylation. The variation of functionalities in the benzene moiety was well-tolerated, and only a moderate difference in yield and degree of purity was noticed. An exo-methylene group in these new compounds permitted further derivatization. Structural resemblance with substances which possess important pharmacological properties motivated the synthesis of a series of ketones and a small library of amines.

  DOI：

  10.1021/jo035498c
• 作为产物：
  描述：

  2-氨基-4-氯苯腈 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以750 mg的产率得到2-氨基-5-溴-4-氯-苯甲腈
  参考文献：
  名称：

  NOVEL ESTROGEN RECEPTOR LIGANDS

  摘要：

  公式（I）的化合物或其药用可接受的酯、酰胺、碳酸酯或盐，包括具有规范中定义的含义的R1至R9的含义的酯、酰胺或碳酸酯的盐，可用作雌激素受体配体。

  公开号：

  US20140323518A1

文献信息

• NOVEL ESTROGEN RECEPTOR LIGANDS
  申请人：KARO BIO AB

  公开号：US20140323518A1

  公开（公告）日：2014-10-30

  Compounds of formula (I) or a pharmaceutically acceptable ester, amide, carbamate or salt thereof, including a salt of such an ester, amide or carbamate in which R 1 to R 9 have meanings as defined in the Specification, are useful as estrogen receptor ligands.

  公式（I）的化合物或其药用可接受的酯、酰胺、碳酸酯或盐，包括具有规范中定义的含义的R1至R9的含义的酯、酰胺或碳酸酯的盐，可用作雌激素受体配体。
• [EN] NOVEL ESTROGEN RECEPTOR LIGANDS<br/>[FR] NOUVEAUX LIGANDS POUR RÉCEPTEURS D'OESTROGÈNES
  申请人：KAROBIO AB

  公开号：WO2013017654A1

  公开（公告）日：2013-02-07

  Compounds of formula (I) or a pharmaceutically acceptable ester, amide, carbamate or salt thereof, including a salt of such an ester, amide or carbamate in which R1 to R9 have meanings as defined in the Specification, are useful as estrogen receptor ligands.

  公式（I）的化合物或其药用可接受的酯、酰胺、碳酸酯或盐，包括具有规范中定义的含义的R1至R9的盐的酯、酰胺或碳酸酯，可用作雌激素受体配体。
• US9586891B2
  申请人：——

  公开号：US9586891B2

  公开（公告）日：2017-03-07
• Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3)
  作者：Tyson A. Rietz、Kevin B. Teuscher、Jonathan J. Mills、Rocco D. Gogliotti、Lance T. Lepovitz、W. Rush Scaggs、Keisuke Yoshida、Kelvin Luong、Taekyu Lee、Stephen W. Fesik

  DOI：10.1021/acs.jmedchem.1c01336

  日期：2021.10.14
• Synthesis of Fused Tetrazole Derivatives via a Tandem Cycloaddition and <i>N</i>-Allylation Reaction and Parallel Synthesis of Fused Tetrazole Amines
  作者：Fredrik Ek、Sophie Manner、Lars-Göran Wistrand、Torbjörn Frejd

  DOI：10.1021/jo035498c

  日期：2004.2.1

  A method for the synthesis of novel fused tricyclic tetrazoles from allylic bromides generated by the recently discovered DiazAll reaction has been developed. This new tandem reaction comprises a cycloaddition between a nitrile and (TMS)N-3 followed by an intramolecular N-allylation. The variation of functionalities in the benzene moiety was well-tolerated, and only a moderate difference in yield and degree of purity was noticed. An exo-methylene group in these new compounds permitted further derivatization. Structural resemblance with substances which possess important pharmacological properties motivated the synthesis of a series of ketones and a small library of amines.