CAS: 230615-59-5; 1-(7,8-Dinitro-4,5-Dihydro-1H-1,5-Methanobenzo[d]Azepin-3(2H)-yl)-2,2,2-Trifluoroethanone

英文名称1-(7,8-Dinitro-4,5-Dihydro-1H-1,5-Methanobenzo[d]Azepin-3(2H)-yl)-2,2,2-Trifluoroethanone
中文名称1-(7,8-二硝基-1,2,4,5-四氢-3H-1,5-甲烷苯并[d]吖庚因-3-基)-2,2,2-三氟乙-1-酮
IUPAC名称1-(7,8-dinitro-1,2,4,5-tetrahydro-3H-1,5-methanobenzo[d]azepin-3-yl)-2,2,2-trifluoroethan-1-one
其它别名2,3,4,5-四氢-7,8-二硝基-3-(三氟乙酰基)-1,5-甲桥-1H-3-苯并氮杂卓; Ethanone, 2,2,2-Trifluoro-1-(1,2,4,5-Tetrahydro-7,8-Dinitro-1,5-Methano-3H-3-Benzazepin-3-yl)-
CAS编号230615-59-5
MFCD编号:MFCD10566032
EINECS号:638-808-6
FDA UNII编号:J4X7FKT7C2
分子式:C13H10F3N3O5
分子量:345.23
产品CID: 1171274
产品分类有机原料→分子砌块→芳杂环类化合物→其它芳杂环类化合物

相似结构搜索
InChIKey: BDTXJBWOCIFUMR-UHFFFAOYSA-N
InChI=1/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2…
计算化学: 氢键受体数5.0氢键供体数0.0可旋转键数2.0

物理性质

熔点178.9-179.1°C
沸点520.407 °C at 760 mmHg
闪点520.407 °C at 760 mmHg
密度1.604
pKa:-1.93±0.20(预测)
PSA:106.59
LogP:2.4784
折射率1.584
蒸汽压0mmHg at 25°C
溶解性Chloroform (Slightly), Methanol (Slightly)
外观形态白色至淡黄色固体
储存条件2-8°C

MSDS等安全信息

GHS符号GHS02,GHS07
危险类别水生慢性毒性类别4
急性毒性类别4(吸入)
急性毒性类别4(经皮)
急性毒性类别4(经口)
警示词Danger
危险描述H413 |可能对水生生物造成长期有害影响.
H332 |吸入有害.
H312 |皮肤接触有害.
H302 |吞咽有害.
防范说明P210-P240-P241-P264-P280-P302+P352-P362+P364-P370+P378
危险等级4.1
UN编号1325.0
包装等级Ⅱ

欧盟法规

C&L通报

上下游产品

CAS号230615-51-7 2,3,4,5-四氢-3-(三...

合成工艺路线路线简述

合成目标产物 2,3,4,5-Tetrahydro-7,8-Dinitro-3-(Trifluoroacetyl)-1,5-Methano-1H-3-Benzazepine 主要起始原料 2,3,4,5-Tetrahydro-3-(Trifluoroacetyl)-1,5-Methano-1H-3-Benzazepine
230615-51-7 = 230615-59-5 + 853946-18-6
反应条件:1.1 Reagents: Trifluoromethanesulfonic Acid,Nitric Acid Solvents: Dichloromethane,Water; 0 °C; 10 Min,0 °C1.2 Solvents: Dichloromethane; 30 Min,0 °C; 2.5 H,0 °C; 24 H,Rt
标题:Varenicline: An α4β2 Nicotinic Receptor Partial Agonist For Smoking Cessation
作者:Coe,Jotham W.; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(10) 页码:3474-3477]

230615-52-8 = 230615-59-5 + 853946-18-6
反应条件:1.1 Reagents: Pyridine Solvents: Dichloromethane; 10 Min,0 °C; 3 H,0 °C2.1 Reagents: Trifluoromethanesulfonic Acid,Nitric Acid Solvents: Dichloromethane,Water; 0 °C; 10 Min,0 °C2.2 Solvents: Dichloromethane; 30 Min,0 °C; 2.5 H,0 °C; 24 H,Rt
标题:Varenicline: An α4β2 Nicotinic Receptor Partial Agonist For Smoking Cessation
作者:Coe,Jotham W.; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(10) 页码:3474-3477

2,3,4,5-四氢-3-(三氟乙酰基)-1,5-甲桥-1H-3-苯并氮杂卓置于三氟甲磺酸,硝酸体系中,用二氯甲烷用作溶剂,以68.9%的收率获得2,3,4,5-四氢-7,8-二硝基-3-(三氟乙酰基)-1,5-甲桥-1H-3-苯并氮杂卓
参考文献:Processes For The Preparation Of Varenicline And Intermediates Thereof
标题:Processes For The Preparation Of Varenicline And Intermediates Thereof
摘要:这项发明提供了一种改进的制备和纯化瓦伦尼克林及其中间体的过程,用于制备瓦伦尼克林.

海关参考信息

2902600000-乙苯
2902700000-异丙基苯
2912110000-甲醛
2912120000-乙醛
💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
详情请参考：📖 海关编码查询和海关进出口税则

专利信息

专利号:US-2005020616-A1
优先权日:2003-07-21
标题 :Aryl fused azapolycyclic compounds
发明人：COE JOTHAM W; O'DONNELL CHRISTOPHER J
权利人:PFIZER
摘要:This invention is directed to compounds of the formula (I): n n nand their pharmaceutically acceptable salts, wherein R 1 , R 2 , R 3 and Z are as defined herein; intermediates for the synthesis of such compounds, pharmaceutical compositions containing such compounds; and methods of using such compounds in the treatment of neurological and psychological disorders.

专利号:US-7205300-B2
优先权日:1997-12-31
标题:Aryl fused azapolycyclic compounds
发明人：COE JOTHAM WADSWORTH; BROOKS PAIGE ROANNE PALMER
权利人:PFIZER
摘要:This invention is directed to compounds of the formula (I): n nand their pharmaceutically acceptable salts, wherein R 1 , R 2 , and R 3 are as defined herein; intermediates for the synthesis of such compounds, pharmaceutical compositions containing such compounds; and methods of using such compounds in the treatment of neurological and psychological disorders.

专利号:WO-2009065872-A2
优先权日:2007-11-20
标题 :Improved processes for the synthesis of varenicline l-tartrate