CAS: 53400-41-2; 7,8-Dihydroquinolin-5(6H)-One

该化合物是一种双环有机化合物,其特点是五氯硝酮结构,其特征为一个由苯环和类似状环组成的引信环系统;该化合物一般是室内温度下白色至白-白固体,可溶于乙醇和二甲基硫氧化物等有机溶剂,但水溶性有限;其结构中含有氮原子,有助于其基本性和各种化学反应的潜在再活动;该混合物对医药化学具有兴趣,因为它潜在的生物活动,包括抗微生物和抗炎特性;其衍生物可能会产生多种药理学影响,使其成为药物开发研究的课题;此外,5,6,7,8-四氢-5-五-丙烯可以作为合成更复杂的有机分子的中间体;应当参考安全数据,以便处理,如同任何化学物质一样,确保在使用期间采取适当的预防措施.

英文名称7,8-Dihydroquinolin-5(6H)-One
中文名称5,6,7,8-四氢喹啉-5-酮
IUPAC名称7,8-dihydroquinolin-5(6H)-one
其它别名7,8-二氢喹啉-5(6H)-酮; 7,8-Dihydroquinolin-5(6H)-One
CAS编号53400-41-2
MFCD编号:MFCD03839916
EINECS号:692-491-9
分子式:C9H9NO
分子量:147.17
产品CID: 2505844
产品分类有机原料→分子砌块→芳杂环类化合物→吡啶类化合物

相似结构搜索
产品信息参考;
InChIKey: YHHBKPWMEXGLKE-UHFFFAOYSA-N
InChI=1S/C9H9NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h2-3,6H,1,4-5H2…
计算化学: 氢键受体数2.0氢键供体数0可旋转键数0

相似化合物

1471468-84-4 127724-75-8 90563-59-0

物理性质

熔点116-117 °C(Press: 6 Torr)
沸点269.3°C at 760 mmHg
闪点123.8 °C
密度1.168 g/cm3
pKa:3.85±0.20(预测)
PSA:29.96
LogP:1.6006
折射率1.568
蒸汽压0.00731 mmHg at 25 °C
溶解性Chloroform (Sparingly), Methanol (Slightly)
外观形态黄棕色液体
储存条件在惰性气体(氮气或氩气)下 2-8°C
产品应用该化合物用于合成()-二硝基酮,一种新颖的单醇烷类.

MSDS等安全信息

GHS象形图
GHS符号GHS07;
注释: Exclamation mark
危险类别皮肤腐蚀/刺激类别2
严重眼刺激类别2
特定目标器官毒性 - 单次接触类别3
严重眼刺激类别2A
警示词Warning(警告)
危险描述H315 |造成皮肤刺激.
H319 |造成严重眼刺激.
H335 |可能引起呼吸道刺激.
防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
危险品标志Xi

欧盟法规

ECHA物质C&L通报

上下游产品

合成工艺路线路线简述

合成目标产物 5,6,7,8-Tetrahydroquinolinone-5 主要起始原料 5,6,7,8-Tetrahydroquinoline
(文献来源)合成步骤主要原料 5,6,7,8-Tetrahydroquinoline

5,6,7,8-四氢喹啉置于feh6Mo6O24(3-)*3H3N*3H(1+)*7H2O,双氧水,溴乙酸乙酯体系中,用 1,4-二氧六环作为反应溶剂,化学反应 24.0H,以60%的收率获得产物5,6,7,8-四氢喹啉-5-酮
参考文献:溴化物协同温和条件下铁催化的c(sp 3)-h键的氧化功能†
标题:溴化物协同温和条件下铁催化的c(sp 3)-h键的氧化功能†
摘要:使用溴离子作为促进剂,可通过无机配体负载的铁催化剂和过氧化氢对ch键进行有效的氧化和官能化,从而制备相应的酮.初期机理研究表明,溴离子可以与femo 6结合形成超分子形式(femo 6 .2Br),可以有效地催化反应.
DOI:10.1039/c9Cc03939B

海关参考信息

2912110000-甲醛
2912120000-乙醛
2933310010-吡啶
2914190090-其他无环酮
💡 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-2023002426-A1
优先权日:2019-11-15
标题 :Chiral synthesis of a tertiary alcohol

专利号:WO-2021097139-A1
优先权日:2019-11-15
标题 :Chiral synthesis of a tertiary alcohol

专利号:WO-9725992-A1
优先权日:1996-01-16
标题 :Tocolytic oxytocin receptor antagonists
发明人：SPARKS MICHELLE A; FRIEDINGER ROGER M; PERLOW DEBRA S; WILLIAMS PETER D
权利人:MERCK & CO INC; SPARKS MICHELLE A; FRIEDINGER ROGER M; PERLOW DEBRA S; WILLIAMS PETER D
摘要:This invention relates to certain novel benzoxazinone compounds and derivatives thereof, their synthesis, and their use as oxytocin receptor antagonists. One application of these compounds is in the treatment of preterm labor. The ability of the compounds to relax uterine contractions in mammals also makes them useful for treating dysmenorrhea and stopping labor prior to cesarean delivery.

专利号:US-5726172-A
优先权日:1996-01-16
标题 :Tocolytic oxytocin receptor antagonists
发明人：SPARKS MICHELLE A; FREIDINGER ROGER M; PERLOW DEBRA S; WILLIAMS PETER D
权利人:MERCK & CO INC
摘要:This invention relates to certain novel benzoxazinone compounds and derivatives thereof, their synthesis, and their use as oxytocin receptor antagonists. One application of these compounds is in the treatment of preterm labor. The ability of the compounds to relax uterine contractions in mammals also makes them useful for treating dysmenorrhea and stopping labor prior to cesarean delivery. A typical compound is as follows:

专利号:US-5756497-A
优先权日:1996-03-01
标题 :Tocolytic oxytocin receptor antagonists
发明人：BELL IAN M; FREIDINGER ROGER M; WILLIAMS PETER D
权利人:MERCK & CO INC
摘要:This invention relates to certain novel benzoxazinone compounds and derivatives thereof, their synthesis, and their use as oxytocin receptor antagonists. One application of these compounds is in the treatment of preterm labor in mammals, especially humans. The ability of the compounds to relax uterine contractions in mammals also makes them useful for treating dysmenorrhea and stopping labor prior to cesarean delivery.