148077-69-4 (4-(4-甲基哌嗪甲基)苯甲酰氯,4-(4-Methylpiperazin-1-ylmethyl)benzoylchloride)

CAS号:
148077-69-4
中文名称:
4-(4-甲基哌嗪甲基)苯甲酰氯
英文名称:
4-(4-Methylpiperazin-1-ylmethyl)benzoylchloride
分子式:
C13H17ClN2O
分子量:
252.739882230759
API:

4-(4-甲基哌嗪甲基)苯甲酰氯(148077-69-4)名称与标识符

名称

中文别名:
4-(4-甲基哌嗪甲基)苯甲酰氯;4-((4-甲基哌嗪-1-烷基)甲基)苯甲酰氯;依马替尼-INT H;
英文别名:
4-(4-Methylpiperazin-1-ylmethyl)benzoyl chloride;4-((4-Methylpiperazin-1-yl)methyl)benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;2H2O;4-((4-methylpiperazin-1-yl)methyl)benzoic acid chloride;4-(4-methyl-piperazinomethyl)-benzoyl chloride;4-[(4-methyl-1-piperazinyl)methyl]benzoic acid chloride;4-[(4-Methyl-1-piperazinyl)methyl]benzoyl acid dihydrochloride .1;4-[(4-methyl-1-piperazinyl)methyl]benzoyl chloride;Benzoyl chloride,4-[(4-methyl-1-piperazinyl)methyl];Imatinib-int H;4-(4-Methylpiperazin-1-ylmethyl)benzoylchloride;4-[(4-Methyl-1-piperazinyl)methyl]benzoyl acid dihydrochloride .1/2H2O;SCHEMBL1174;148077-69-4;F17327;DTXSID80548319;4-(4-methyl piperazin-1-ylmethyl)-benzoyl chloride;FT-0660045;4-(4-methylpiperazinomethyl)benzoyl chloride;4-(4-methyl-piperazinomethyl)benzoyl chloride;AKOS015909723;4-(4-Methyl-piperazin-1-ylmethyl)-benzoyl chloride;AC-5297;4-((4-methylpiperazin-1-yl)methyl)benzoylchloride;CS-D0451;KNBRFZWWCBSGDU-UHFFFAOYSA-N;NS00040873;

标识符

MDL:
MFCD09833009
InChIKey:
KNBRFZWWCBSGDU-UHFFFAOYSA-N
Inchi:
1S/C13H17ClN2O/c1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17/h2-5H,6-10H2,1H3
SMILES:
ClC(C1C=CC(=CC=1)CN1CCN(C)CC1)=O

4-(4-甲基哌嗪甲基)苯甲酰氯(148077-69-4)物化性质

实验特性

  • LogP : 1.68880
  • PSA : 23.55000
  • 折射率 : 1.567
  • 沸点 : 349.857°C at 760 mmHg
  • 闪点 : 165.388°C
  • 密度 : 1.185

计算特性

  • 精确分子量 : 252.10300
  • 氢键供体数量 : 0
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 3
  • 同位素质量 : 252.1029409g/mol
  • 重原子数量 : 17
  • 复杂度 : 256
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.1
  • 拓扑分子极性表面积 : 23.6Ų

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4-(4-甲基哌嗪甲基)苯甲酰氯(148077-69-4)参考资料

Reaxys RN:
PubChem CID: