CAS: 870964-67-3; 2-(4-((S)-3-(((R)-1-(Naphthalen-1-yl)Ethyl)Amino)Pyrrolidin-1-yl)Phenyl)Acetic Acid

• 英文名称2-(4-((S)-3-(((R)-1-(Naphthalen-1-yl)Ethyl)Amino)Pyrrolidin-1-yl)Phenyl)Acetic Acid
• 中文名称依伏卡塞
• IUPAC名称2-(4-((S)-3-(((R)-1-(naphthalen-1-yl)ethyl)amino)pyrrolidin-1-yl)phenyl)acetic acid
• CAS编号870964-67-3
• MFCD编号:MFCD30533424
• EINECS号:887-622-3
• FDA UNII编号:E58MLH082P
• 分子式:C24H26N2O2
• 分子量:374.48
• 产品CID: 1875890
• 产品分类生物化工 → 抑制剂

• 相似结构搜索
• InChIKey: RZNUIYPHQFXBAN-XLIONFOSSA-N
• InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,2…
• 计算化学: 氢键受体数4.0氢键供体数2.0可旋转键数6.0

物理性质

• 沸点594.4±50.0 °C at 760 mmHg
• 闪点313.3±30.1 °C
• 密度1.2±0.1 g/cm3
• pKa:4.71±0.10(预测)
• LogP:4.0
• 折射率1.666
• 蒸汽压0.0±1.8 mmHg at 25°C
• 溶解性DMF:5.0(Max Conc. mg/mL);13.35(Max Conc. Mm) DMSO:5.0(Max Conc. mg/mL);13.35(Max Conc. Mm) DMSO:Pbs (Ph 7.2) (1:2):0.3(Max Conc. mg/mL);0.81(Max Conc. Mm)
• 外观形态白色至类白色结晶性固体
• 储存条件储存在 -20°C
• 产品应用该化合物用作研究超双甲状醇.

MSDS等安全信息

• GHS象形图
• GHS符号GHS08;
  注释: Health hazard
• 危险类别生殖毒性 类别2
  特定目标器官毒性-重复接触 类别1
• 警示词Danger(危险)
• 危险描述H361d |怀疑对胎儿造成损害.
  H372 |长期或反复接触损害器官.
• 防范说明P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338-P332+P313-P337+P313-P501-

欧盟法规

上下游产品

合成工艺路线路线简述

• 14062-25-0 + 870966-25-9 + 1666124-27-1 = 870964-67-3
  反应条件:1.1 Reagents: Cesium Carbonate Catalysts: Palladium Diacetate,X-Phos Solvents: Toluene1.2 Reagents: Hydrochloric Acid Solvents: Water2.1 Reagents: Sodium Hydroxide Solvents: Ethanol2.2 Reagents: Citric Acid
  标题:Isolation,Synthesis,Identification Of New Process-Related Impurities In Evocalcet
  作者:Yan,Hongyi; Et Al
  参考文献:Journal Of Pharmaceutical And Biomedical Analysis 日期:2022 卷标:214]
  
  1039631-63-4 = 870964-67-3
  反应条件:1.1 Reagents: Acetyl Chloride Solvents: Isopropanol2.1 Reagents: Cesium Carbonate Catalysts: Palladium Diacetate,X-Phos Solvents: Toluene2.2 Reagents: Hydrochloric Acid Solvents: Water3.1 Reagents: Sodium Hydroxide Solvents: Ethanol3.2 Reagents: Citric Acid
  标题:Isolation,Synthesis,Identification Of New Process-Related Impurities In Evocalcet
  作者:Yan,Hongyi; Et Al
  参考文献:Journal Of Pharmaceutical And Biomedical Analysis 日期:2022 卷标:214]
  
  1092366-92-1 + 3886-70-2 = 870964-67-3
  反应条件:1.1 Reagents: Tripotassium Phosphate Solvents: Acetonitrile2.1 Reagents: Acetyl Chloride Solvents: Isopropanol3.1 Reagents: Cesium Carbonate Catalysts: Palladium Diacetate,X-Phos Solvents: Toluene3.2 Reagents: Hydrochloric Acid Solvents: Water4.1 Reagents: Sodium Hydroxide Solvents: Ethanol4.2 Reagents: Citric Acid
  标题:Isolation,Synthesis,Identification Of New Process-Related Impurities In Evocalcet
  作者:Yan,Hongyi; Et Al
  参考文献:Journal Of Pharmaceutical And Biomedical Analysis 日期:2022 卷标:214]
  
  3886-70-2 + 103057-44-9 = 870964-67-3
  反应条件:1.1 Reagents: Trifluoromethanesulfonic Acid,Diisopropylethylamine Solvents: Dichloromethane; -20 °C; 15 Min,-20 °C1.2 Solvents: Dichloromethane; -20 °C; Overnight,Rt1.3 Reagents: Sodium Bicarbonate Solvents: Water; Rt2.1 Reagents: Triethylamine Solvents: Dichloromethane; -20 °C; 1 H,5 °C2.2 Solvents: Water2.3 Reagents: Diisopropylethylamine Solvents: Tert-Butanol; Overnight,70 °C3.1 Reagents: Hydrochloric Acid Solvents: Chloroform,1,4-Dioxane; Rt; Overnight,Rt4.1 Reagents: Sodium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,2-(Di-Tert-Butylphosphino)Biphenyl Solvents: Toluene; Overnight,Rt5.1 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; Overnight,Rt5.2 Reagents: Citric Acid Solvents: Chloroform,Water; Ph 7,Cooled5.3 Solvents: Ethanol; 30 Min,50 - 60 °C; 20 Min,Reflux; Reflux -> Rt; Overnight,Rt
  标题:Discovery Of Evocalcet,A Next-Generation Calcium-Sensing Receptor Agonist For The Treatment Of Hyperparathyroidism
  作者:Miyazaki,Hiroshi; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2018 卷标:28(11) 页码:2055-2060]
  
  1666124-29-3 = 870964-67-3
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol1.2 Reagents: Citric Acid
  标题:Isolation,Synthesis,Identification Of New Process-Related Impurities In Evocalcet
  作者:Yan,Hongyi; Et Al
  参考文献:Journal Of Pharmaceutical And Biomedical Analysis 日期:2022 卷标:214]
  
  1666124-30-6 = 870964-67-3
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; Overnight,Rt1.2 Reagents: Citric Acid Solvents: Chloroform,Water; Ph 7,Cooled1.3 Solvents: Ethanol; 30 Min,50 - 60 °C; 20 Min,Reflux; Reflux -> Rt; Overnight,Rt
  标题:Discovery Of Evocalcet,A Next-Generation Calcium-Sensing Receptor Agonist For The Treatment Of Hyperparathyroidism
  作者:Miyazaki,Hiroshi; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2018 卷标:28(11) 页码:2055-2060]
  
  14062-25-0 + 870858-86-9 = 870964-67-3
  反应条件:1.1 Reagents: Sodium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,2-(Di-Tert-Butylphosphino)Biphenyl Solvents: Toluene; Overnight,Rt2.1 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; Overnight,Rt2.2 Reagents: Citric Acid Solvents: Chloroform,Water; Ph 7,Cooled2.3 Solvents: Ethanol; 30 Min,50 - 60 °C; 20 Min,Reflux; Reflux -> Rt; Overnight,Rt
  标题:Discovery Of Evocalcet,A Next-Generation Calcium-Sensing Receptor Agonist For The Treatment Of Hyperparathyroidism
  作者:Miyazaki,Hiroshi; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2018 卷标:28(11) 页码:2055-2060]
  
  870858-88-1 = 870964-67-3
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Chloroform,1,4-Dioxane; Rt; Overnight,Rt2.1 Reagents: Sodium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,2-(Di-Tert-Butylphosphino)Biphenyl Solvents: Toluene; Overnight,Rt3.1 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; Overnight,Rt3.2 Reagents: Citric Acid Solvents: Chloroform,Water; Ph 7,Cooled3.3 Solvents: Ethanol; 30 Min,50 - 60 °C; 20 Min,Reflux; Reflux -> Rt; Overnight,Rt
  标题:Discovery Of Evocalcet,A Next-Generation Calcium-Sensing Receptor Agonist For The Treatment Of Hyperparathyroidism
  作者:Miyazaki,Hiroshi; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2018 卷标:28(11) 页码:2055-2060]
  
  870859-04-4 = 870964-67-3
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane; -20 °C; 1 H,5 °C1.2 Solvents: Water1.3 Reagents: Diisopropylethylamine Solvents: Tert-Butanol; Overnight,70 °C2.1 Reagents: Hydrochloric Acid Solvents: Chloroform,1,4-Dioxane; Rt; Overnight,Rt3.1 Reagents: Sodium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,2-(Di-Tert-Butylphosphino)Biphenyl Solvents: Toluene; Overnight,Rt4.1 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; Overnight,Rt4.2 Reagents: Citric Acid Solvents: Chloroform,Water; Ph 7,Cooled4.3 Solvents: Ethanol; 30 Min,50 - 60 °C; 20 Min,Reflux; Reflux -> Rt; Overnight,Rt
  标题:Discovery Of Evocalcet,A Next-Generation Calcium-Sensing Receptor Agonist For The Treatment Of Hyperparathyroidism
  作者:Miyazaki,Hiroshi; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2018 卷标:28(11) 页码:2055-2060]
  
  109431-87-0 = 870964-67-3
  反应条件:1.1 Reagents: Triethylamine,Trimethylammonium Chloride Solvents: Dichloromethane2.1 Reagents: Tripotassium Phosphate Solvents: Acetonitrile3.1 Reagents: Acetyl Chloride Solvents: Isopropanol4.1 Reagents: Cesium Carbonate Catalysts: Palladium Diacetate,X-Phos Solvents: Toluene4.2 Reagents: Hydrochloric Acid Solvents: Water5.1 Reagents: Sodium Hydroxide Solvents: Ethanol5.2 Reagents: Citric Acid
  标题:Isolation,Synthesis,Identification Of New Process-Related Impurities In Evocalcet
  作者:Yan,Hongyi; Et Al
  参考文献:Journal Of Pharmaceutical And Biomedical Analysis 日期:2022 卷标:214

海关参考信息

• 2902600000-乙苯
  2902902000-精萘
  2912110000-甲醛
  2912120000-乙醛
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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