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9-chloro-3,3-dimethyl-6-(40-fluoro-phenyl)-2,4,6-trihydro-(5H)-benzothiazolo[2,3-b]quinazolin-5-one | 1450756-40-7

中文名称
——
中文别名
——
英文名称
9-chloro-3,3-dimethyl-6-(40-fluoro-phenyl)-2,4,6-trihydro-(5H)-benzothiazolo[2,3-b]quinazolin-5-one
英文别名
——
9-chloro-3,3-dimethyl-6-(40-fluoro-phenyl)-2,4,6-trihydro-(5H)-benzothiazolo[2,3-b]quinazolin-5-one化学式
CAS
1450756-40-7
化学式
C22H18ClFN2OS
mdl
——
分子量
412.915
InChiKey
GYBSQAUWDWIAGS-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

计算性质

  • 辛醇/水分配系数(LogP):
    6.15
  • 重原子数:
    28.0
  • 可旋转键数:
    1.0
  • 环数:
    5.0
  • sp3杂化的碳原子比例:
    0.27
  • 拓扑面积:
    32.67
  • 氢给体数:
    0.0
  • 氢受体数:
    4.0

反应信息

  • 作为产物:
    描述:
    2-氨基-6-氯苯并噻唑对氟苯甲醛5,5-二甲基-1,3-环己二酮 在 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate 作用下, 反应 0.05h, 以90%的产率得到9-chloro-3,3-dimethyl-6-(40-fluoro-phenyl)-2,4,6-trihydro-(5H)-benzothiazolo[2,3-b]quinazolin-5-one
    参考文献:
    名称:
    Greener synthesis and photo-antiproliferative activity of novel fluorinated benzothiazolo[2, 3-b]quinazolines
    摘要:
    1-Butyl-3-methylimidazolium and inorganic anions such as BF4(-), PF6(-) and PTSA(-) are used as green catalyst and reaction medium for synthesis of fluorinated benzothiazolo[2,3-b]quinazoline-2H-ones analogues via one-pot reaction of 2-amino-6-chlorobenzothiazole (1), fluorinated aldehydes (2) dimedone and (3) using microwave irradiation. The whole procedure is simple and straightforward, and no aqueous work-up is needed. Synthesized compounds are screened for photo-antiproliferative activity against human keratinocytes cell line and carcinoma cell lines like promyelocytic leukemia (HL-60) cells and adenocarcinoma (LoVo) cells. Structure activity relationship studies revealed that the substitution on aryl ring played a dominant role and was responsible for the antiproliferative activity.
    DOI:
    10.1007/s00044-013-0689-y
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