CAS: 120004-79-7; 7-(4-Chlorobutoxy)-3,4-Dihydroquinolin-2(1H)-One

该化合物是一种化学化合物,其特点是其独特的结构,包括一个用四氯丁氧组组成的五氯硝基内核核心,该化合物通常具有与quinline和醚功能组有关的特性,有可能影响其溶性,反应性和生物活动;氯原子的存在可能会增加脂性,改变化合物与生物目标的相互作用;作为二氢丙烯,该化合物可能具有多种药理特性,从而引起对药用化学的兴趣;该化合物的分子结构表明药物开发中的潜在应用,特别是在针对...

英文名称7-(4-Chlorobutoxy)-3,4-Dihydroquinolin-2(1H)-One
中文名称3,4-二氢-7-(4-氯丁氧基)-2(1H)-喹啉酮
IUPAC名称7-(4-chlorobutoxy)-3,4-dihydroquinolin-2(1H)-one
其它别名7-(4-Chlorobutoxy)-3,4-Dihydro-2(1H)-Quinolinone; 2(1H)-Quinolinone, 7-(4-Chlorobutoxy)-3,4-Dihydro-; 7-(4-Chlorobutoxy)-3,4-Dihydro C2(1H)-Quinolinone; 3,4-Dihydro-7-(4-Chlorobutoxy)-2(1H)-Quinolinone; 7-(4-Chlorobutoxy)
CAS编号120004-79-7
MFCD编号:MFCD07787529
EINECS号:601-645-6
FDA UNII编号:N46D6QRE5G
分子式:C13H16ClNO2
分子量:253.73
产品CID: 265514
产品分类分析化学 → 标准品 → 药典标准品和杂质标准品

相似结构搜索
InChIKey: SRMLSNBGMDJSJH-UHFFFAOYSA-N
InChI=1S/C13H16ClNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)…
计算化学: 氢键受体数2.0氢键供体数1.0可旋转键数5.0

物理性质

熔点100-102 °C(溶剂: ethanol (64-17-5))
沸点448.9±45.0 °C at 760 mmHg
闪点225.3±28.7 °C
密度1.2±0.1 g/cm3
pKa:14.41±0.20(预测)
PSA:38.33
LogP:2.87
折射率1.543
蒸汽压0.0±1.1 mmHg at 25°C
溶解性Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
外观形态白色至浅米色固体
储存条件2-8°C
产品应用3,4-二氢-7-(4-氯丁氧基)-2(1H)-喹啉酮(120004-79-7)的用途:本品主要可作阿立哌唑中间体.

MSDS等安全信息

GHS符号GHS07
危险类别急性毒性类别4(经口)
特定目标器官毒性 - 单次接触类别3
皮肤腐蚀/刺激类别2
严重眼刺激类别2A
警示词Warning
危险描述H302 |吞咽有害.
H335 |可能引起呼吸道刺激.
H315 |造成皮肤刺激.
H319 |造成严重眼刺激.
防范说明P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

欧盟法规

ECHA物质C&L通报REACH预注册

上下游产品

CAS号6940-78-9 1-溴-4-氯丁烷 | CAS号22246-18-0 3,4-二氢-7-羟基-2(1... | CAS号110-56-5 1,4-二氯丁烷 | CAS号129722-12-9 阿立哌唑

合成工艺路线路线简述

合成目标产物 3,4-Dihydro-7-(4-Chlorobutoxy)-2(1H)-Quinolinone 主要起始原料 1-Bromo-4-Chlorobutane And 3,4-Dihydro-7-Hydroxy-2(1H)-Quinolinone
6940-78-9 + 22246-18-0 = 120004-79-7 + 129722-34-5 + 2295935-56-5 + 882880-12-8
反应条件:1.1 Reagents: Potassium Carbonate Solvents: Dimethylformamide; 24 H,20 - 30 °C
标题:Industry-Oriented Route Evaluation And Process Optimization For The Preparation Of Brexpiprazole
作者:Chen,Weiming; Et Al
参考文献:Organic Process Research & Development 日期:2019 卷标:23(5) 页码:852-857

3,4-二氢-7-羟基-2(1H)-喹啉酮置于氯化亚砜,Potassium Carbonate体系中,用丙酮用作溶剂,化学反应 5.0H,反应生成3,4-二氢-7-(4-氯丁氧基)-2(1H)-喹啉酮
参考文献:Cn115594630
标题:Cn115594630

海关参考信息

2902600000-乙苯
2905121000-正丙醇
2905130000-正丁醇
2912110000-甲醛
💡 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-2007149782-A1
优先权日:2005-12-23
标题:Methods of preparing a crystalline form of 7-(4-chlorobutoxy)-3,4-dihydro-2(1h)-quinolinone and the use thereof in the synthesis of Aripiprazole
发明人：BRAND MICHAEL; SHOOKRUN MOTY; GRIBUN IRINA; ADIN ITAI; IUSTAIN CARMEN; BRAVERMAN OLEG; UDIS NATALIA; ARAD ODED; KASPI JOSEPH
权利人:BRAND MICHAEL; SHOOKRUN MOTY; GRIBUN IRINA; ADIN ITAI; IUSTAIN CARMEN; BRAVERMAN OLEG; UDIS NATALIA; ARAD ODED; KASPI JOSEPH
摘要:The present invention relates to methods of preparing a highly pure crystalline form of 7-(4-chlorobutoxy)-3,4-dihydro-2(1H)-quinolinone, which is a chemical intermediate useful in the preparation of Aripiprazole thereof in high quality and yield, and provides data that characterizes the crystalline form of 7-(4-chlorobutoxy)-3,4-dihydro-(1H)-quinolinone.

专利号:WO-2007072476-A2
优先权日:2005-12-23
标题 :Methods of preparing a crystalline form of 7-(4-chlorobutoxy)-3,4-dihydro-2(1h)-quinolinone and the use thereof in the synthesis of aripiprazole