4-<2-(N-tert-butoxycarbonyl)aminoethyl>-1,2-diaminobenzene | 159417-95-5

• 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: 4-<2-(N-tert-butoxycarbonyl)aminoethyl>-1,2-diaminobenzene
• 英文别名: tert-butyl (3,4-diaminophenethyl)carbamate；Tert-butyl 3,4-diaminophenethylcarbamate；tert-butyl N-[2-(3,4-diaminophenyl)ethyl]carbamate
• CAS: 159417-95-5
• 化学式: C₁₃H₂₁N₃O₂
• 分子量: 251.329
• InChiKey: YZBRIYWIBDSRQJ-UHFFFAOYSA-N

物化性质

• 沸点：
  442.8±35.0 °C(Predicted)
• 密度：
  1.133±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  90.4
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-<2-(N-tert-butoxycarbonyl)aminoethyl>-1,2-diaminobenzene 在 sodium nitrite 作用下， 以 水 、 溶剂黄146 为溶剂， 反应 0.17h， 以60%的产率得到5-<2-(N-tert-butoxycarbonyl)aminoethyl>-benztriazole
  参考文献：
  名称：

  Kostic; Soskic; Joksimovic, Arzneimittel-Forschung/Drug Research, 1994, vol. 44, # 6, p. 697 - 702

  摘要：

  DOI：
• 作为产物：
  描述：

  2-(4-氨基苯)乙胺 在 盐酸 、 硫酸 、 palladium on activated charcoal 、 氢气 、 硝酸 、 sodium hydroxide 作用下， 以 甲醇 、 二氯甲烷 、 水 为溶剂， 反应 35.0h， 生成 4-<2-(N-tert-butoxycarbonyl)aminoethyl>-1,2-diaminobenzene
  参考文献：
  名称：

  PYRAZOLE-OXAZOLIDINONE COMPOUND FOR ANTI-HEPATITIS B VIRUS

  摘要：

  本发明公开了一种具有抗乙型肝炎病毒活性的吡唑-噁唑烷酮化合物，其具有如下式（I）的结构，其中每个变量如本文所定义。

  公开号：

  US20190152963A1

文献信息

• [EN] BENZIMIDAZOLYL DERIVATIVES AS KINASE INHIBITORS<br/>[FR] DERIVES DE BENZIMIDAZOLYLE
  申请人：MERCK PATENT GMBH

  公开号：WO2005082862A3

  公开（公告）日：2005-12-01
• Design and synthesis of isoquinolines and benzimidazoles as RAF kinase inhibitors
  作者：Hans-Peter Buchstaller、Lars Burgdorf、Dirk Finsinger、Frank Stieber、Christian Sirrenberg、Christiane Amendt、Matthias Grell、Frank Zenke、Mireille Krier

  DOI：10.1016/j.bmcl.2011.02.108

  日期：2011.4

  RAF kinase plays a critical role in the RAF-MEK-ERK signaling pathway and inhibitors of RAF could be of use for the treatment of various cancer types. We have designed potent RAF-1 inhibitors bearing novel bicyclic heterocycles as key structural elements for the interaction with the hinge region. In both series exploration of the SAR was focussed on the substitution of the phenyl ring, which binds to the induced fit pocket. Overall, it was confirmed that incorporation of lipophilic substituents was needed for potent Raf inhibition and a number of potent analogues were obtained. (C) 2011 Elsevier Ltd. All rights reserved.
• 2-Aminobenzimidazoles as potent Aurora kinase inhibitors
  作者：Min Zhong、Minna Bui、Wang Shen、Subramanian Baskaran、Darin A. Allen、Robert A. Elling、W. Michael Flanagan、Amy D. Fung、Emily J. Hanan、Shannon O. Harris、Stacey A. Heumann、Ute Hoch、Sheryl N. Ivy、Jeffrey W. Jacobs、Stuart Lam、Heman Lee、Robert S. McDowell、Johan D. Oslob、Hans E. Purkey、Michael J. Romanowski、Jeffrey A. Silverman、Bradley T. Tangonan、Pietro Taverna、Wenjin Yang、Josh C. Yoburn、Chul H. Yu、Kristin M. Zimmerman、Tom O’Brien、Willard Lew

  DOI：10.1016/j.bmcl.2009.07.016

  日期：2009.9

  This Letter describes the discovery and key structure-activity relationship (SAR) of a series of 2-aminobenzimidazoles as potent Aurora kinase inhibitors. 2-Aminobenzimidazole serves as a bioisostere of the biaryl urea residue of SNS-314 (1c), which is a potent Aurora kinase inhibitor and entered clinical testing in patients with solid tumors. Compared to SNS-314, this series of compounds offers better aqueous solubility while retaining comparable in vitro potency in biochemical and cell-based assays; in particular, 6m has also demonstrated a comparable mouse iv PK profile to SNS-314. (C) 2009 Elsevier Ltd. All rights reserved.
• Benzimidazolyl derivatives
  申请人：Buchstaller Hans-Peter

  公开号：US20070191444A1

  公开（公告）日：2007-08-16

  The present invention relates to benzimidazolyl derivatives of formula (I), with the definition of R 8 , p , Ar 1 , E, D, R 9 , q and R 10 according to claim 1 , the use of the compounds of formula (I) as inhibitors of one or more kinases, the use of the compounds of formula (I) for the manufacture of a pharmaceutical composition and a method of treatment, comprising administering said pharmaceutical composition to a patient.
• PYRAZOLE-OXAZOLIDINONE COMPOUND FOR ANTI-HEPATITIS B VIRUS
  申请人：Shanghai Zhimeng Biophama Co., Ltd.

  公开号：US20190152963A1

  公开（公告）日：2019-05-23

  The present invention discloses a pyrazole-oxazolidinone compound having anti-hepatitis B virus activity, which has the structure of formula (I), wherein each variable is as defined herein.

  本发明公开了一种具有抗乙型肝炎病毒活性的吡唑-噁唑烷酮化合物，其具有如下式（I）的结构，其中每个变量如本文所定义。