6-硝基芦竹碱结构式
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常用名 | 6-硝基芦竹碱 | 英文名 | 6-Nitrogramine |
|---|---|---|---|---|
| CAS号 | 6954-87-6 | 分子量 | 219.24000 | |
| 密度 | 1.287g/cm3 | 沸点 | 377.9ºC at 760 mmHg | |
| 分子式 | C11H13N3O2 | 熔点 | N/A | |
| MSDS | N/A | 闪点 | 182.4ºC |
| 中文名 | 6-硝基芦竹碱 |
|---|---|
| 英文名 | N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine |
| 中文别名 | 3-(二甲氨甲基)-6-硝基吲哚 |
| 英文别名 | 更多 |
| 密度 | 1.287g/cm3 |
|---|---|
| 沸点 | 377.9ºC at 760 mmHg |
| 分子式 | C11H13N3O2 |
| 分子量 | 219.24000 |
| 闪点 | 182.4ºC |
| 精确质量 | 219.10100 |
| PSA | 64.85000 |
| LogP | 2.66090 |
| InChIKey | PMTRDROSYRMMAD-UHFFFAOYSA-N |
| SMILES | CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12 |
| 折射率 | 1.661 |
| 计算化学 | 1.疏水参数计算参考值(XlogP):1.7 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:64.8 7.重原子数量:16 8.表面电荷:0 9.复杂度:264 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 |
| 海关编码 | 2933990090 |
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~87%
6-硝基芦竹碱 6954-87-6 |
| 文献:Vertex Pharmaceuticals Incorported Patent: US2011/98311 A1, 2011 ; Title/Abstract Full Text Show Details Vertex Pharmaceuticals Incorporated Patent: US2012/309758 A1, 2012 ; US 20120309758 A1 |
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~85%
6-硝基芦竹碱 6954-87-6 |
| 文献:Vertex Pharmaceuticals Incorporated Patent: US2012/309758 A1, 2012 ; Location in patent: Page/Page column 70 ; US 20120309758 A1 |
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~%
6-硝基芦竹碱 6954-87-6 |
| 文献:Magnetic Resonance in Chemistry, , vol. 47, # 3 p. 273 - 276 |
| 海关编码 | 2933990090 |
|---|---|
| 中文概述 | 2933990090. 其他仅含氮杂原子的杂环化合物. 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, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期 |
| Summary | 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
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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
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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
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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
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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
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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
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实验名称:Primary Screen Inhibitors of CD40 Signaling in BL2 Cells Measured in Cell-Based Syste...
来源:Broad Institute
靶标:N/A
External Id:7124-01_Inhibitor_SinglePoint_HTS_Activity
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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
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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
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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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实验名称:uHTS identification of small molecule modulators of Rev-erb Alpha.
来源:Burnham Center for Chemical Genomics
靶标:N/A
External Id:SBCCG-A1016-RevErbaLBD-Primary-Assay
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| 6-Nitrogramine |
| 6-Nitro-gramin |