1,2,3,5-四氢-8-硫杂-5,7-二氮-环戊基[a]茚-4-酮

• 常用名: 1,2,3,5-四氢-8-硫杂-5,7-二氮-环戊基[a]茚-4-酮
• 英文名: 1,2,3,5-Tetrahydro-8-thia-5,7-diaza-cyclopenta[a]indene-4-one
• CAS号: 14346-25-9
• 分子量: 192.23800
• 密度: 1.7g/cm3
• 沸点: 479.5ºC at 760mmHg
• 分子式: C₉H₈N₂OS
• 熔点: N/A
• 闪点: 243.8ºC

名称

• 中文名: 3,5,6,7-四氢-4H-环戊基[b]噻吩[2,3-d]嘧啶-4-酮
• 英文名: 2,6,7,8-tetrahydrocyclopenta[2,3]thieno[2,4-d]pyrimidin-1-one
• 中文别名: 1,2,3,5-四氢-8-硫杂-5,7-二氮-环戊基[A]茚-4-酮

物理化学性质

• 密度: 1.7g/cm3
• 沸点: 479.5ºC at 760mmHg
• 分子式: C₉H₈N₂OS
• 分子量: 192.23800
• 闪点: 243.8ºC
• 精确质量: 192.03600
• PSA: 73.99000
• LogP: 1.47330
• InChIKey: MZAZSAHKQBGEMA-UHFFFAOYSA-N
• SMILES: O=c1[nH]cnc2sc3c(c12)CCC3
• 蒸汽压: 2.34E-09mmHg at 25°C
• 折射率: 1.864
• 储存条件: 室温
• 分子结构:

  1、 摩尔折射率：51.14

  2、 摩尔体积（cm³/mol）：113.0

  3、 等张比容（90.2K）：332.1

  4、 表面张力（dyne/cm）：74.4

  5、 极化率（10-24cm3）：20.27

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.4

  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:0

  5.互变异构体数量:4

  6.拓扑分子极性表面积69.7

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:279

  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: 2934999090

海关

• 海关编码: 2934999090
• 中文概述: 2934999090. 其他杂环化合物. 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
• Summary: 2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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：qHTS of TDP-43 Inhibitors: NCGC Sytravon Library Screen 来源：NCGC External Id：tdp43-p2-repeat

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英文别名

• 3,5,6,7-Tetrahydro-4H-cyclopenta[b]thieno[2,3-d]pyrimidin-4-one
• MFCD00464834