CAS: 913613-82-8; 7-(4-Chlorobutoxy)Quinolin-2(1H)-One

• 英文名称7-(4-Chlorobutoxy)Quinolin-2(1H)-One
• 中文名称7-(4-氯丁氧基)喹啉-2(1H)-酮
• IUPAC名称7-(4-chlorobutoxy)quinolin-2(1H)-one
• 其它别名7-(4-氯丁基)-2-(1H)-喹啉酮; Ipiprazole Impurity 7
• CAS编号913613-82-8
• MFCD编号:MFCD21496328
• EINECS号:814-573-7
• FDA UNII编号:838EU5N8E5
• 分子式:C13H14ClNO2
• 分子量:251.71
• 产品CID: 1949068
• 产品分类有机原料→分子砌块→芳杂环类化合物→喹啉类化合物

• 相似结构搜索
• InChIKey: DPQAKBJISUNJNK-UHFFFAOYSA-N
• InChI=1S/C13H14ClNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3-6,9H,1-2,7-8H2,(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

相似化合物

物理性质

• 熔点126-128 °C
• 沸点460.8±45.0 °C at 760 mmHg
• 闪点232.5±28.7 °C
• 密度1.2±0.1 g/cm3
• pKa:11.21±0.70(预测)
• PSA:42.09
• LogP:2.9259
• 折射率1.560
• 蒸汽压0.0±1.1 mmHg at 25°C
• 溶解性Chloroform (Slightly, Sonicated), DMSO (Slightly, Sonicated)
• 外观形态淡黄色至浅米色固体
• 储存条件惰性气氛,室温
• 产品应用该化合物用作有机溶剂的添加剂或修正剂,以提高其溶性性和稳定性,从而改进材料特性.

MSDS等安全信息

• GHS象形图
• GHS符号GHS08 & GHS07;
  注释: Health hazard & Exclamation mark
• 危险类别致突变性 类别2
  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2
• 警示词Warning(警告)
• 危险描述H341 |怀疑导致遗传缺陷.
  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-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 危险品标志Xi

欧盟法规

上下游产品

合成工艺路线路线简述

• 6940-78-9 + 70500-72-0 = 913613-82-8
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Dimethylformamide,Water; Rt; 4 H,30 - 40 °C1.2 Solvents: Water
  标题:Identification,Synthesis,And Control Of Process-Related Impurities In The Antipsychotic Drug Substance Brexpiprazole
  作者:Tyagi,Rahul; Singh,Harnam; Singh,Jagat; Arora,Himanshu; Yelmeli,Vijayalaxmi; Et Al
  参考文献:Organic Process Research & Development 日期:2018 卷标:22(11) 页码:1471-1480]
  
  120004-79-7 = 913613-82-8
  反应条件:1.1 Reagents: 2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone Solvents: 1,4-Dioxane; Rt -> 40 °C
  标题:Crystalline Forms Of Intermediates Related To 7-(4-(4-(Benzo[b]Thiophen-4-Yl)Piperazin-1-Yl)Butoxy)Quinolin-2(1H)-One Synthesis
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2015 卷标:16 页码:1-4]
  
  6940-78-9 + 70500-72-0 = 913613-82-8
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Water; 25 °C -> 45 °C; 24 H,45 °C; 45 °C -> 0 °C; 4 H,0 °C
  标题:Synthesis Of 7-(4-(4-(Benzo[b]Thiophen-4-Yl)Piperazin-1-Yl)Butoxy)Quinolin-2(1H)One
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2017 卷标:17 页码:1-5]
  
  120004-79-7 = 913613-82-8
  反应条件:1.1 Reagents: 2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone Solvents: Tetrahydrofuran; Rt; Rt -> 35 °C; 4 H,35 °C; 4 - 6 H,35 °C1.2 Reagents: Sodium Bicarbonate Solvents: Water; 2 H,20 - 30 °C
  标题:Industry-Oriented Route Evaluation And Process Optimization For The Preparation Of Brexpiprazole
  作者:Chen,Weiming; Suo,Jin; Liu,Yongjian; Xie,Yuanchao; Wu,Mingjun; Et Al
  参考文献:Organic Process Research & Development 日期:2019 卷标:23(5) 页码:852-857]
  
  120004-79-7 = 913613-82-8
  反应条件:1.1 Reagents: Sodium Persulfate Catalysts: Copper Sulfate Solvents: Acetonitrile,Water; Rt -> 76 °C; 0.5 H,76 °C1.2 Reagents: Sodium Sulfite Solvents: Water; Rt
  标题:Oxidative Aromatization Of 3,4-Dihydroquinolin-2(1H)-Ones To Quinolin-2(1H)-Ones Using Transition-Metal-Activated Persulfate Salts
  作者:Chen,Weiming; Sun,Changliang; Zhang,Yan; Hu,Tianwen; Zhu,Fuqiang; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2019 卷标:84(13) 页码:8702-8709]
  
  6940-78-9 + 70500-72-0 = 913613-82-8
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Dimethylformamide
  标题:An Innovative Approach For The Synthesis Of 7-Hydroxyquinolin-2(1H)-One: A Key Intermediate Of Brexpiprazole
  作者:Reddy,T. Ram; Reddy,Desireddy Neha; Reddy,Bhimireddy Krishna; Kasturaiah,Chapala; Yadagiri,Kurra
  参考文献:Asian Journal Of Chemistry 日期:2018 卷标:30(4) 页码:834-836

海关参考信息

• 2905121000-正丙醇
  2905130000-正丁醇
  2933310010-吡啶
  2903110000-一氯甲烷及氯乙烷
• 💡 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

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• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管