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1-[(4-chlorophenyl)amino]cyclopentanecarbonitrile | 6340-83-6

中文名称
——
中文别名
——
英文名称
1-[(4-chlorophenyl)amino]cyclopentanecarbonitrile
英文别名
1-(4-chloro-anilino)-cyclopentanecarbonitrile;1-(4-Chlor-anilino)-cyclopentancarbonitril;1-(4-Chlor-anilino)-1-cyan-cyclopentan;1-(4-Chloroanilino)cyclopentane-1-carbonitrile
1-[(4-chlorophenyl)amino]cyclopentanecarbonitrile化学式
CAS
6340-83-6
化学式
C12H13ClN2
mdl
——
分子量
220.702
InChiKey
FAJMEWKZJREKSK-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    73 °C
  • 沸点:
    406.8±25.0 °C(Predicted)
  • 密度:
    1.20±0.1 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    3.4
  • 重原子数:
    15
  • 可旋转键数:
    2
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.42
  • 拓扑面积:
    35.8
  • 氢给体数:
    1
  • 氢受体数:
    2

SDS

SDS:551fd8cdf182506c7bb41558a676256d
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反应信息

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文献信息

  • Synthesis of α-aminonitriles under mild catalytic, metal-free conditions
    作者:Baskar Nammalwar、Chelsea Fortenberry、Richard A. Bunce
    DOI:10.1016/j.tetlet.2013.11.035
    日期:2014.1
    alpha-Aminonitriles have been synthesized by a Strecker synthesis from aldehydes and ketones under mild catalytic, metal-free conditions. Aromatic aldehydes (1 equiv) were reacted with TMSCN (1 equiv) and aromatic and 1 degrees or 2 degrees aliphatic amines (1 equiv) in EtOH containing 3 mol % of NH4Cl to give high yields of alpha-aminonitriles. An alternative to adding NH4Cl as a catalyst involved the use of excess TMSCN (1.2 equiv) to promote the process. The reaction was also successful under microwave conditions using excess TMSCN with no solvent. Ketones similarly reacted with aromatic amines and excess TMSCN under conventional and microwave heating, but 30 mol % of added NH4Cl was required for optimum conversion. (C) 2013 Elsevier Ltd. All rights reserved.
  • Discovery of the First‐in‐Class Inhibitors of Hypoxia Up‐Regulated Protein 1 (HYOU1) Suppressing Pathogenic Fibroblast Activation
    作者:Dimitra Papadopoulou、Vasiliki Mavrikaki、Filippos Charalampous、Christos Tzaferis、Martina Samiotaki、Konstantinos D. Papavasileiou、Antreas Afantitis、Niki Karagianni、Maria C. Denis、Julie Sanchez、J. Robert Lane、Zacharias Faidon Brotzakis、Georgios Skretas、Dimitris Georgiadis、Alexios N. Matralis、George Kollias
    DOI:10.1002/anie.202319157
    日期:2024.4.2
    Fibroblasts are key regulators of inflammation, fibrosis, and cancer. Targeting their activation in these complex diseases has emerged as a novel strategy to restore tissue homeostasis. Here, we present a multidisciplinary lead discovery approach to identify and optimize small molecule inhibitors of pathogenic fibroblast activation. The study encompasses medicinal chemistry, molecular phenotyping assays, chemoproteomics, bulk RNA‐sequencing analysis, target validation experiments, and chemical absorption, distribution, metabolism, excretion and toxicity (ADMET)/pharmacokinetic (PK)/in vivo evaluation. The parallel synthesis employed for the production of the new benzamide derivatives enabled us to a) pinpoint key structural elements of the scaffold that provide potent fibroblast‐deactivating effects in cells, b) discriminate atoms or groups that favor or disfavor a desirable ADMET profile, and c) identify metabolic “hot spots”. Furthermore, we report the discovery of the first‐in‐class inhibitor leads for hypoxia up‐regulated protein 1 (HYOU1), a member of the heat shock protein 70 (HSP70) family often associated with cellular stress responses, particularly under hypoxic conditions. Targeting HYOU1 may therefore represent a potentially novel strategy to modulate fibroblast activation and treat chronic inflammatory and fibrotic disorders.
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