CAS: 936727-05-8; 3-(6-(1-(2,2-Difluorobenzo[d][1,3]Dioxol-5-yl)Cyclopropanecarboxamido)-3-Methylpyridin-2-yl)Benzoic Acid

• 英文名称3-(6-(1-(2,2-Difluorobenzo[d][1,3]Dioxol-5-yl)Cyclopropanecarboxamido)-3-Methylpyridin-2-yl)Benzoic Acid
• 中文名称3-(6-{[1-(2,2-二氟苯并[1,3]二氧代-5-基)-环丙烷羰基]-氨基}-3-甲基-吡啶-2-基)苯甲酸
• IUPAC名称3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzoic acid
• CAS编号936727-05-8
• MFCD编号:MFCD16659051
• EINECS号:811-416-4
• FDA UNII编号:EGP8L81APK
• 分子式:C24H18F2N2O5
• 分子量:452.41
• 产品CID: 1976558
• 产品分类生物化工 → 抑制剂 → 跨膜转运体(Transmembrane Transporters)

• 相似结构搜索
• InChIKey: UFSKUSARDNFIRC-UHFFFAOYSA-N
• InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,…
• 计算化学: 氢键受体数8.0氢键供体数2.0可旋转键数5.0

物理性质

• 熔点200-205°C
• 沸点653.0±55.0 °C at 760 mmHg
• 闪点348.7±31.5 °C
• 密度1.5±0.1 g/cm3
• pKa:3.95±0.10(预测)
• PSA:97.75
• LogP:5.77
• 折射率1.670
• 蒸汽压0.0±2.1 mmHg at 25°C
• 溶解性DMSO (Slightly), Methanol (Slightly)
• 外观形态白色至类白色固体
• 储存条件-20°C 冷藏
• 产品应用该化合物用于治疗细胞纤维化的FFTR蛋白.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别急性毒性 类别3(经口)
  严重眼损伤 类别1
  急性毒性 类别3(经皮)
  生殖毒性 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H301 |吞咽会中毒.
  H318 |造成严重眼损伤.
  H312 |皮肤接触有害.
  H360 |可能损害生育能力或胎儿.
  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-P305+P351+P338
• 安全声明H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body

欧盟法规

上下游产品

合成工艺路线路线简述

• 1160221-25-9 = 936727-05-8 [标题:Reaction Conditions
  标题:Macrocycles As Modulators Of Cystic Fibrosis Transmembrane Conductance Regulator,Pharmaceutical Compositions,Methods Of Treatment,And Process For Making The Modulators
  参考文献:United States]
  
  1160221-25-9 = 936727-05-8
  反应条件:1.1 Reagents: Hydrogen Ion Solvents: Water
  标题:Methods Of Treatment For Cystic Fibrosis
  参考文献:World Intellectual Property Organization]
  
  25487-66-5 + 2093001-60-4 = 936727-05-8
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: Tetrakis(Triphenylphosphine)Palladium Solvents: Dimethylformamide,Water; 25 - 35 °C; 35 °C -> 95 °C; 1 H,95 °C
  标题:Process For The Preparation Of Lumacaftor And Its Crystalline Forms
  参考文献:World Intellectual Property Organization]
  
  1160221-26-0 = 936727-05-8
  反应条件:1.1 Solvents: Water; 24 H,Rt
  标题:Preparation Of 3-(Pyridin-2-Yl)Benzoic Acid And 4-Oxo-1H-Quinoline-3-Carboxamide Derivative And Pharmaceutical Compositions For The Treatment Of Cftr Mediated Diseases
  参考文献:World Intellectual Property Organization]
  
  1160221-26-0 = 936727-05-8
  反应条件:1.1 Solvents: Water; 24 H,Rt
  标题:A Process For The Preparation Of Solid Forms Of (((Difluorobenzodioxolyl)Cyclopropanecarboxamido)Methylpyridinyl)Benzoic Acid
  参考文献:World Intellectual Property Organization]
  
  25487-66-5 + 936727-68-3 = 936727-05-8
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: Tetrakis(Triphenylphosphine)Palladium Solvents: Dimethylformamide,Water; 1 H,25 - 35 °C; 1 H,85 - 95 °C1.2 Reagents: Hydrochloric Acid; Ph 4 - 5
  标题:Process And Crystalline Forms Of Lumacaftor
  参考文献:India]
  
  1160221-25-9 = 936727-05-8 [标题:Reaction Conditions
  标题:Preparation Of Pyridinecarboxamides And Their Crystalline Forms As Modulators Of Cftr
  参考文献:World Intellectual Property Organization]
  
  1160221-25-9 = 936727-05-8 [标题:Reaction Conditions
  标题:Preparation Of N-Heteroaroylsulfonamide Derivatives As Cystic Fibrosis Transmembrane Conductance Regulator Modulators For Treatment Of Cystic Fibrosis
  参考文献:World Intellectual Property Organization

海关参考信息

• 2902600000-乙苯
  2902700000-异丙基苯
  2905110000-甲醇
  2906210000-苄醇
• 💡 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

其他信息查阅

• ➥ 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