CAS: 881639-98-1; 1-((3Ar,4S,9Bs)-Rel-4-(6-Bromobenzo[d][1,3]Dioxol-5-yl)-3A,4,5,9B-Tetrahydro-3H-Cyclopenta[c]Quinolin-8-yl)Ethanone

该化合物是一个复杂的有机化合物,具有独特的结构特征,包括一个自行车核心和溴化苯二氧混合物.该化合物展示了一个手性中心,有助于其立体化学,这对于其生物活动至关重要.青春的出现加强了其再活性,并可能影响其药性特性.一般而言,这种性质的化合物是针对其潜在的治疗应用,特别是在医药化学和药物开发领域的潜在治疗应用进行研究的.功能组的复杂安排表明它可能与生物目标发生相互作用,从而成为进一步调查药物发现的一个选择.此外,其溶性,稳定性和再活性将是考虑实际应用的重要因素.

英文名称1-((3Ar,4S,9Bs)-Rel-4-(6-Bromobenzo[d][1,3]Dioxol-5-yl)-3A,4,5,9B-Tetrahydro-3H-Cyclopenta[c]Quinolin-8-yl)Ethanone
中文名称1-((3aS,4R,9bR)-4-(6-溴苯并[d][1,3]二氧代l-5-基)-3a,4,5,9b-四氢-3H-环戊并[c]喹啉-8-基)乙酮
IUPAC名称1-((3aR,4S,9bS)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)ethan-1-one
CAS编号881639-98-1
MFCD编号:MFCD16618392
EINECS号:663-880-0
FDA UNII编号:TFS4QE36ZG
分子式:C21H18BrNO3分子量:412.28
产品CID: 1890822
产品分类Inhibitors/Agonists → GPCR/G Protein → GPCR | Inhibitors/Agonists → Endocrinology/Hormones → ERR

相似结构搜索
InChIKey: VHSVKVWHYFBIFJ-UHFFFAOYSA-N
InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m0/s1
计算化学: 氢键受体数*氢键供体数*可旋转键数*

物理性质

沸点529.6±50.0 °C(预测)
密度1.457±0.06 g/cm3(预测)
pKa:1.20±0.40(预测)
溶解性≥41.2 mg/mL In DMSO; Insoluble In H2O; Insoluble In Etoh
外观形态白色至类白色结晶性固体
储存条件储存在 -20°C

MSDS等安全信息

GHS象形图
GHS符号GHS07 & GHS09;
注释: Exclamation mark & Environment
危险类别急性毒性类别4(经口)
水生急性毒性类别1
警示词Warning(警告)
危险描述H302 |吞咽有害.
H400 |对水生生物毒性极大.
防范说明P264-P270-P273-P301+P312-P330-P391-P501

欧盟法规

C&L通报

合成工艺路线路线简述

1227797-48-9 = 881639-98-1
反应条件:1.1 Catalysts: Scandium Triflate Solvents: Dichloromethane; 4 H,0 °C
标题:Highly Efficient Synthesis And Characterization Of The Gpr30-Selective Agonist G-1 And Related Tetrahydroquinoline Analogs
作者:Burai,Ritwik; Et Al
参考文献:Organic & Biomolecular Chemistry 日期:2010 卷标:8(9) 页码:2252-2259]

15930-53-7 + 99-92-3 = 881639-98-1
反应条件:1.1 Catalysts: Scandium Triflate Solvents: Acetonitrile; 2 H,Rt
标题:Highly Efficient Synthesis And Characterization Of The Gpr30-Selective Agonist G-1 And Related Tetrahydroquinoline Analogs
作者:Burai,Ritwik; Et Al
参考文献:Organic & Biomolecular Chemistry 日期:2010 卷标:8(9) 页码:2252-2259]

15930-53-7 + 99-92-3 = 881639-98-1
反应条件:1.1 5 Min,170 - 180 °C2.1 Catalysts: Scandium Triflate Solvents: Dichloromethane; 4 H,0 °C
标题:Highly Efficient Synthesis And Characterization Of The Gpr30-Selective Agonist G-1 And Related Tetrahydroquinoline Analogs
作者:Burai,Ritwik; Et Al
参考文献:Organic & Biomolecular Chemistry 日期:2010 卷标:8(9) 页码:2252-2259

海关参考信息

2901210000-乙烯
2901220000-丙烯
2902600000-乙苯
2902700000-异丙基苯
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实用工具

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主要参考文献

1: Thomas P. Rapid steroid hormone actions initiated at the cell surface and the receptors that mediate them with an emphasis on recent progress in fish models. Gen Comp Endocrinol. 2012 Feb 1;175(3):367-83. doi: 10.1016/j.ygcen.2011.11.032. Epub 2011 Nov 29. Review.
2: Revankar CM, Mitchell HD, Field AS, Burai R, Corona C, Ramesh C, Sklar LA, Arterburn JB, Prossnitz ER. Synthetic estrogen derivatives demonstrate the functionality of intracellular GPR30. ACS Chem Biol. 2007 Aug 17;2(8):536-44. Epub 2007 Jul 27. Review. Epub 2005 Feb 10.

合成参考文献

参考文献:10.1111/j.1460-9568.2008.06131.x
摘要:Kuhn J, Dina OA, Goswami C, Suckow V, Levine JD, Hucho T. GPR30 estrogen receptor agonists induce mechanical hyperalgesia in the rat. Eur J Neurosci. 2008 Apr;27(7):1700–9. doi: 10.1111/j.1460-9568.2008.06131.x.
参考文献:10.1186/s40659-015-0047-2
摘要:Castro J, Araya G, Inostroza P, Hidalgo P, González-Ramos R, Sovino H, Boric MA, Fuentes A, Johnson MC. Differential expression of upstream stimulatory factor (USF) 2 variants in eutopic endometria from women with endometriosis: estradiol regulation. Biological Research. 2015 Oct 09;48(1):56. doi: 10.1186/s40659-015-0047-2.