(5-溴-2-羟基苯基)-(1-苯基-1H-吡唑-4-基)酮

• 常用名: (5-溴-2-羟基苯基)-(1-苯基-1H-吡唑-4-基)酮
• 英文名: (5-BROMO-1-BENZOFURAN-2-YL)METHANOL
• CAS号: 68287-72-9
• 分子量: 343.17500
• 密度: 1.5g/cm3
• 沸点: 469ºC at 760 mmHg
• 分子式: C₁₆H₁₁BrN₂O₂
• 熔点: 143-148ºC(lit.)
• 闪点: 237.4ºC
• 符号: GHS07
• 信号词: Warning

名称

• 中文名: (5-溴-2-羟基苯基)-(1-苯基-1H-吡唑-4-基)酮
• 英文名: (5-bromo-2-hydroxyphenyl)-(1-phenylpyrazol-4-yl)methanone
• 中文别名: (5-溴-2-羟基苯)-(1-苯基-1H-吡唑-4-基)甲酮

物理化学性质

• 密度: 1.5g/cm3
• 沸点: 469ºC at 760 mmHg
• 熔点: 143-148ºC(lit.)
• 分子式: C₁₆H₁₁BrN₂O₂
• 分子量: 343.17500
• 闪点: 237.4ºC
• 精确质量: 342.00000
• PSA: 55.12000
• LogP: 3.57140
• InChIKey: MPZOVJOEZZCBKJ-UHFFFAOYSA-N
• SMILES: O=C(c1cnn(-c2ccccc2)c1)c1cc(Br)ccc1O
• 折射率: 1.67
• 计算化学:

  1.疏水参数计算参考值（XlogP）:4.1

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:3

  5.互变异构体数量:4

  6.拓扑分子极性表面积55.1

  7.重原子数量:21

  8.表面电荷:0

  9.复杂度:373

  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

安全信息

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xi
• 危险品运输编码: NONH for all modes of transport

靶点实验

查看更多实验

实验名称：Luminescence-based cell-based primary high throughput screening assay to identify ago... 来源：The Scripps Research Institute Molecular Screening Center 靶标：mu-type opioid receptor isoform MOR-1 [Homo sapiens] External Id：OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN

实验名称：QFRET-based biochemical primary high throughput screening assay to identify exosite i... 来源：The Scripps Research Institute Molecular Screening Center 靶标：disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens] External Id：ADAM17_INH_QFRET_1536_1X%INH PRUN

实验名称：Fluorescence-based cell-based primary high throughput screening assay to identify ago... 来源：The Scripps Research Institute Molecular Screening Center 靶标：muscarinic acetylcholine receptor M1 [Homo sapiens] External Id：CHRM1_AG_FLUO8_1536_1X%ACT PRUN

实验名称：uHTS identification of small molecule activators of the adaptive arm of the Unfolded ... 来源：Burnham Center for Chemical Genomics 靶标：N/A External Id：BCCG-A405-UPR-XBP1-PrimaryAgonist-Assay

实验名称：Fluorescence polarization to screen for inhibitor that competite the binding of FadD2... 来源：Broad Institute 靶标：FATTY-ACID-CoA LIGASE FADD28 (FATTY-ACID-CoA SYNTHETASE) External Id：2147-01_Inhibitor_SinglePoint_HTS_Activity

实验名称：Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfect... 来源：Broad Institute 靶标：N/A External Id：Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfected HEK293 cells Inhibition - 7011-01_Antagonist_SinglePoint_HTS_Activity

实验名称：Fluorescence-based cell-based primary high throughput screening assay to identify pos... 来源：The Scripps Research Institute Molecular Screening Center 靶标：muscarinic acetylcholine receptor M1 [Homo sapiens] External Id：CHRM1_PAM_FLUO8_1536_1X%ACT PRUN

实验名称：Fluorescence polarization-based biochemical high throughput primary assay to identify... 来源：The Scripps Research Institute Molecular Screening Center 靶标：RecName: Full=Sialate O-acetylesterase; AltName: Full=H-Lse; AltName: Full=Sialic acid-specific 9-O-acetylesterase; Flags: Precursor [Homo sapiens] External Id：SIAE_INH_FP_1536_1X%INH PRUN

实验名称：Absorbance-based primary biochemical high throughput screening assay to identify acti... 来源：The Scripps Research Institute Molecular Screening Center 靶标：caspase-3 preproprotein [Homo sapiens] External Id：PROCASPASE3_ACT_EPIABS_1536_1X%ACT PRUN

实验名称：uHTS identification of small molecule modulators of NR3A 来源：Burnham Center for Chemical Genomics 靶标：N/A External Id：SBCCG-A1015-NR3A-Primary-Assay

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英文别名

• MFCD02093263
• (5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone
• (5-bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)-methanone
• 5-bromo-2-hydroxyphenyl 1-phenylpyrazol-4-yl ketone