2-(hydroxymethyl)-2-phenylindene-1,3-dione

• 常用名: 2-(hydroxymethyl)-2-phenylindene-1,3-dione
• 英文名: 2-(hydroxymethyl)-2-phenylindene-1,3-dione
• CAS号: 151-88-2
• 分子量: 252.26500
• 密度: 1.309g/cm3
• 沸点: 466.1ºC at 760mmHg
• 分子式: C₁₆H₁₂O₃
• 熔点: N/A
• 闪点: 249.8ºC

名称

• 英文名: 2-(hydroxymethyl)-2-phenylindene-1,3-dione

物理化学性质

• 密度: 1.309g/cm3
• 沸点: 466.1ºC at 760mmHg
• 分子式: C₁₆H₁₂O₃
• 分子量: 252.26500
• 闪点: 249.8ºC
• 精确质量: 252.07900
• PSA: 54.37000
• LogP: 1.99590
• InChIKey: DHGLVPJIAJCZNX-UHFFFAOYSA-N
• SMILES: O=C1c2ccccc2C(=O)C1(CO)c1ccccc1
• 蒸汽压: 1.73E-09mmHg at 25°C
• 折射率: 1.638
• 分子结构:

  1、 摩尔折射率：69.26

  2、 摩尔体积（cm³/mol）：192.7

  3、 等张比容（90.2K）：530.0

  4、 表面张力（dyne/cm）：57.2

  5、 极化率（10-24cm3）：27.45

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.8

  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:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积54.4

  7.重原子数量:19

  8.表面电荷:0

  9.复杂度:358

  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

毒性和生态

安全信息

• 海关编码: 2914400090

海关

• 海关编码: 2914400090
• 中文概述: 2914400090 其他酮醇及酮醛。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0%
• 申报要素: 品名, 成分含量, 用途, 丙酮报明包装
• Summary: 2914400090 other ketone-alcohols and ketone-aldehydes。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

靶点实验

查看更多实验

实验名称：Primary cell-based high-throughput screening assay for identification of compounds th... 来源：Johns Hopkins Ion Channel Center 靶标：regulator of G-protein signaling 4 isoform 2 [Homo sapiens] External Id：JHICC_RGS_Act_HTS

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：A screen for compounds that inhibit the activity of LtaS in Staphylococcus aureus 来源：ICCB-Longwood/NSRB Screening Facility, Harvard Medical School External Id：HMS979

实验名称：High throughput fluorescence intensity-based biochemical assay to screen for small mo... 来源：University of Pittsburgh Molecular Library Screening Center 靶标：furin (paired basic amino acid cleaving enzyme), isoform CRA_a [Homo sapiens] External Id：MH080376 Biochemical HTS for Inhibitors of the Proprotein Convertase Furin.

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：Dicer-mediated maturation of pre-microRNA 来源：Center for Chemical Genomics, University of Michigan 靶标：N/A External Id：TargetID_659_CEMA

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英文别名

• 2-hydroxymethyl-2-phenyl-1,3-indanedione
• Omephin
• 2-Hydroxymethyl-2-phenyl-1,3-indendion
• Omephine
• Omefin
• 2-Oxymethyl-2-phenyl-indandion-1,3
• 2-hydroxymethyl-2-phenyl-1,3-indandione