CAS: 881677-11-8; 5-(2-Fluorophenyl)-1-(Pyridin-3-Ylsulfonyl)-1H-Pyrrole-3-Carbaldehyde

• 英文名称5-(2-Fluorophenyl)-1-(Pyridin-3-Ylsulfonyl)-1H-Pyrrole-3-Carbaldehyde
• 中文名称5-(2-氟苯基)-1-[(吡啶-3-基)磺酰基]-1H-吡咯-3-甲醛
• IUPAC名称5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde
• CAS编号881677-11-8
• MFCD编号:MFCD11875978
• EINECS号:807-719-6
• FDA UNII编号:EDN27DDV3B
• 分子式:C16H11FN2O3S
• 分子量:330.34
• 产品CID: 1890940
• 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: IXCSYEVJOAWXRH-UHFFFAOYSA-N
• InChI=1S/C16H11FN2O3S/c17-15-6-2-1-5-14(15)16-8-12(11-20)10-19(16)23(21,22)13-4-3-7-18-9-13/h1-11H…
• 计算化学: 氢键受体数5.0氢键供体数0.0可旋转键数4.0

物理性质

• 沸点563.7±60.0 °C at 760 mmHg
• 闪点294.7±32.9 °C
• 密度1.4±0.1 g/cm3
• pKa:-0.34±0.11(预测)
• PSA:77.41
• LogP:2.86
• 折射率1.635
• 蒸汽压0.0±1.5 mmHg at 25°C
• 溶解性Chloroform (Slightly), DMSO (Slightly)
• 外观形态浅棕色至浅棕色固体
• 储存条件在惰性气体(氮气或氩气)下 2-8°C
• 产品应用该化合物是合成氟甲酸酯的中间体. 氟甲氨酯是一种新型的具有钾竞争性酸阻塞器(P-CAB),它通过阻塞气态帕氏细胞中K+至H+/K+-ATPASE(质子泵)的结合,从而在最后一步终止酸分泌,从而有力和持续地抑制气态酸分解.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别皮肤致敏 类别1B
  皮肤致敏 类别1
• 警示词Warning(警告)
• 危险描述H317 |可能引起皮肤过敏反应.
• 防范说明P261-P305+P351+P338

欧盟法规

合成工艺路线路线简述

• 1807642-39-2 = 881677-11-8
  反应条件:1.1 Reagents: Formic Acid,Dimethylacetamide,Hydrogen Catalysts: Nickel Solvents: Tetrahydrofuran,Water; 22 H,Rt
  标题:Identification,Characterization,Synthesis Of Major Metabolites Biotransformed From Vonoprazan Fumarate
  作者:Lin,Biyue; Et Al
  参考文献:Tetrahedron 日期:2022 卷标:108]
  
  1807642-39-2 = 881677-11-8
  反应条件:1.1 Reagents: Hydrogen Catalysts: Nickel Solvents: Acetic Acid,Tetrahydrofuran,Water
  标题:An Efficient,Scalable And Eco-Friendly Synthesis Of 4,5-Substituted Pyrrole-3-Carbonitriles By Intramolecular Annulation On Pd/c And Hzsm-5
  作者:Chen,Jianchao; Et Al
  参考文献:Chemcatchem 日期:2019 卷标:11(7) 页码:1943-1948]
  
  16133-25-8 + 1240948-77-9 = 881677-11-8
  反应条件:1.1 Reagents: Sodium Hydride Solvents: Tetrahydrofuran; 30 Min,0 °C1.2 Reagents: Tetraethylammonium Bromide; 30 Min,0 °C1.3 Solvents: Tetrahydrofuran; 0 °C; 3 H,0 °C2.1 Reagents: Formic Acid,Dimethylacetamide,Hydrogen Catalysts: Nickel Solvents: Tetrahydrofuran,Water; 22 H,Rt
  标题:Identification,Characterization,Synthesis Of Major Metabolites Biotransformed From Vonoprazan Fumarate
  作者:Lin,Biyue; Et Al
  参考文献:Tetrahedron 日期:2022 卷标:108]
  
  16133-25-8 + 1240948-77-9 = 881677-11-8
  反应条件:1.1 Reagents: Diisopropylethylamine Catalysts: 4-(Dimethylamino)Pyridine Solvents: 1,4-Dioxane; 0 - 10 °C; < 10 °C2.1 Reagents: Hydrogen Catalysts: Nickel Solvents: Acetic Acid,Tetrahydrofuran,Water
  标题:An Efficient,Scalable And Eco-Friendly Synthesis Of 4,5-Substituted Pyrrole-3-Carbonitriles By Intramolecular Annulation On Pd/c And Hzsm-5
  作者:Chen,Jianchao; Et Al
  参考文献:Chemcatchem 日期:2019 卷标:11(7) 页码:1943-1948]
  
  16133-25-8 + 312307-38-3 = 881677-11-8
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: 1,4-Dioxane; 12 H,80 °C1.2 Reagents: Diisopropylethylamine Catalysts: 4-(Dimethylamino)Pyridine Solvents: 1,4-Dioxane; 0 - 10 °C; < 10 °C2.1 Reagents: Hydrogen Catalysts: Nickel Solvents: Acetic Acid,Tetrahydrofuran,Water
  标题:An Efficient,Scalable And Eco-Friendly Synthesis Of 4,5-Substituted Pyrrole-3-Carbonitriles By Intramolecular Annulation On Pd/c And Hzsm-5
  作者:Chen,Jianchao; Et Al
  参考文献:Chemcatchem 日期:2019 卷标:11(7) 页码:1943-1948

海关参考信息

• 2912110000-甲醛
  2933310010-吡啶
  2939800000-其他生物碱
• 💡 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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• ➥ 防范代码详解
• ➥ 危险代码说明
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