5-(3-二甲氨基丙基)-10,11-二氢二苯并[A,D]环庚烯-5-醇

• 常用名: 5-(3-二甲氨基丙基)-10,11-二氢二苯并[A,D]环庚烯-5-醇
• 英文名: 5-(3-dimethylaminopropyl)-10,11-dihydrodibenzo[a,d]cyclohepten-5-ol
• CAS号: 1159-03-1
• 分子量: 295.419
• 密度: 1.1±0.1 g/cm3
• 沸点: 413.0±40.0 °C at 760 mmHg
• 分子式: C₂₀H₂₅NO
• 熔点: N/A
• 闪点: 186.4±26.0 °C

名称

• 中文名: 5-(3-二甲氨基丙基)-10,11-二氢二苯并[A,D]环庚烯-5-醇
• 英文名: 11-[3-(dimethylamino)propyl]-5,6-dihydrodibenzo[1,2-a:1',2'-e][7]annulen-11-ol
• 中文别名: 阿米替林杂质B | 5-[3-(二甲基氨基)丙基]-10,11-二氢-5H-二苯并[A,D]环庚烯-5-醇

物理化学性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 413.0±40.0 °C at 760 mmHg
• 分子式: C₂₀H₂₅NO
• 分子量: 295.419
• 闪点: 186.4±26.0 °C
• 精确质量: 295.193604
• PSA: 23.47000
• LogP: 2.81
• InChIKey: ONSQUXZPOPTSQF-UHFFFAOYSA-N
• SMILES: CN(C)CCCC1(O)c2ccccc2CCc2ccccc21
• 蒸汽压: 0.0±1.0 mmHg at 25°C
• 折射率: 1.583
• 分子结构:

  1、 摩尔折射率：91.46

  2、 摩尔体积（cm³/mol）：273.5

  3、 等张比容（90.2K）：707.1

  4、 表面张力（dyne/cm）：44.6

  5、 极化率（10-24cm3）：36.25

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.6

  2.氢键供体数量:1

  3.氢键受体数量:2

  4.可旋转化学键数量:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积23.5

  7.重原子数量:22

  8.表面电荷:0

  9.复杂度:330

  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

• 更多:

  1.密度（g/cm3）：1.079

  2.沸点（760 mmHg,ºC）：413

  3.闪点（ºC）：186.4

毒性和生态

安全信息

• 危险品运输编码: NONH for all modes of transport
• 海关编码: 2922199090

海关

• 海关编码: 2922199090
• 中文概述: 2922199090. 其他氨基醇及其醚，酯和它们的盐（但含一种以上含氧基的除外）. 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:30.0%
• 申报要素: 品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
• Summary: 2922199090. other amino-alcohols, other than those containing more than one kind of oxygen function, their ethers and esters; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. 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

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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

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：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：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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英文别名

• 5-[3-(Dimethylamino)propyl]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ol
• 5-Hydroxy-5-<3-dimethylamino-propyl>-dibenzo<<1,4>cycloheptadien
• 5-(3-Dimethylamino-propyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ol
• EINECS 214-594-6