3-叔-丁基-1-苯基-2-吡唑啉-5-酮

• 常用名: 3-叔-丁基-1-苯基-2-吡唑啉-5-酮
• 英文名: 3-TERT-BUTYL-1-PHENYL-2-PYRAZOLIN-5-ONE
• CAS号: 6631-89-6
• 分子量: 216.27900
• 密度: 1.07g/cm3
• 沸点: 353.6ºC at 760 mmHg
• 分子式: C₁₃H₁₆N₂O
• 熔点: 105-108ºC
• 闪点: 167.7ºC

3-叔-丁基-1-苯基-2-吡唑啉-5-酮名称

• 中文名: 3-叔-丁基-1-苯基-2-吡唑啉-5-酮
• 英文名: 5-tert-butyl-2-phenyl-4H-pyrazol-3-one

3-叔-丁基-1-苯基-2-吡唑啉-5-酮物理化学性质

• 密度: 1.07g/cm3
• 沸点: 353.6ºC at 760 mmHg
• 熔点: 105-108ºC
• 分子式: C₁₃H₁₆N₂O
• 分子量: 216.27900
• 闪点: 167.7ºC
• 精确质量: 216.12600
• PSA: 32.67000
• LogP: 2.32600
• InChIKey: NOSULZKBEJXMKJ-UHFFFAOYSA-N
• SMILES: CC(C)(C)C1=NN(c2ccccc2)C(=O)C1
• 外观性状: 浅棕色晶体或粉末或霜乳
• 折射率: 1.564
• 储存条件: 室温
• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.7

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:2

  5.互变异构体数量:3

  6.拓扑分子极性表面积32.7

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:308

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

3-叔-丁基-1-苯基-2-吡唑啉-5-酮安全信息

• 危害码 (欧洲): Xi
• 安全声明 (欧洲): S22-S24/25
• 海关编码: 2933199090

3-叔-丁基-1-苯基-2-吡唑啉-5-酮海关

• 海关编码: 2933199090
• 中文概述: 2933199090. 其他结构上有非稠合吡唑环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
• 申报要素: 品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
• Summary: 2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

3-叔-丁基-1-苯基-2-吡唑啉-5-酮靶点实验

查看更多实验

实验名称：Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopentane as... 来源：ChEMBL 靶标：Protein-lysine 6-oxidase External Id：CHEMBL4235819

实验名称：Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentane as ... 来源：ChEMBL 靶标：Lysyl oxidase homolog 3 External Id：CHEMBL4235821

实验名称：Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using diamino... 来源：ChEMBL 靶标：Lysyl oxidase homolog 2 External Id：CHEMBL4235820

实验名称：Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect cells ... 来源：ChEMBL 靶标：Lysyl oxidase homolog 4 External Id：CHEMBL4235826

实验名称：Inhibition of recombinant human LOX expressed in HEK293 cells at 10 uM using diaminop... 来源：ChEMBL 靶标：Protein-lysine 6-oxidase External Id：CHEMBL4235823

实验名称：Cell-based high throughput primary assay to identify activators of GPR151 来源：The Scripps Research Institute Molecular Screening Center 靶标：RecName: Full=G-protein coupled receptor 151; AltName: Full=G-protein coupled receptor PGR7; AltName: Full=GPCR-2037; AltName: Full=Galanin receptor 4; AltName: Full=Galanin-receptor-like protein; Short=GalRL External Id：GPR151_PHUNTER_AG_LUMI_1536_1X%ACT

实验名称：Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect cells ... 来源：ChEMBL 靶标：Lysyl oxidase homolog 4 External Id：CHEMBL4235822

实验名称：The chemical genetic matrix (CGM) dataset as reported in Wildenhain et al. (2015) Pre... 来源：11924 靶标：N/A External Id：CGM data for Cell Systems paper Dec 2015

实验名称：Inhibition of recombinant human LOXL3 expressed in CHO cells at 10 uM using diaminope... 来源：ChEMBL 靶标：Lysyl oxidase homolog 3 External Id：CHEMBL4235825

实验名称：Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells at 10 uM usin... 来源：ChEMBL 靶标：Lysyl oxidase homolog 2 External Id：CHEMBL4235824

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3-叔-丁基-1-苯基-2-吡唑啉-5-酮英文别名

• 3H-Pyrazol-3-one,5-(1,1-dimethylethyl)-2,4-dihydro-2-phenyl
• 5-tert. Butyl-3,4-dihydro-2-phenyl-2H-pyrazol-3-on
• 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one
• MFCD00051762
• 3-tert-butyl-1-phenyl-1H-pyrazol-5(4H)-one
• 3-tert-butyl-1-phenyl-2-pyrazol-5-one
• 5-tert-butyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
• 5-tert-butyl-2-phenyl-2,4-dihydropyrazol-3-one
• 3-tert-butyl-1-phenyl-5(1H)-pyrazolone