CAS: 198471-06-6; N-((4-(5-Methyl-3-Phenylisoxazol-4-yl)Phenyl)Sulfonyl)Acetamide

英文名称N-((4-(5-Methyl-3-Phenylisoxazol-4-yl)Phenyl)Sulfonyl)Acetamide
中文名称N-[[4-(5-甲基-3-苯基-4-异恶唑基)苯基]磺酰基]乙酰胺
IUPAC名称N-((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)acetamide
其它别名N-Acetyl-4-(5-Methyl-3-Phenyl-Isoxazol-4-yl)-Benzenesulfonamide; N-((4-(5-Methyl-3-Phenylisoxazol-4-yl)Phenyl)Sulfonyl)Acetamide; Acetamide, N-[[4-(5-Methyl-3-Phenyl-4-Isoxazolyl)Phenyl]Sulfonyl]-; Parecoxib Sodium Impurity I; N-[[4-(5-Methyl-3-Phenyl-4-Isoxazolyl)Phenyl]Sulfonyl]Acetamide; Parecoxib Impurity 10; Valdecoxib Impurity 10
CAS编号198471-06-6
MFCD编号:MFCD26940316
分子式:C18H16N2O4S
分子量:356.4
产品CID: 1009822
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: UMBILIGVYYXBRD-UHFFFAOYSA-N
InChI=1S/C18H16N2O4S/c1-12-17(18(19-24-12)15-6-4-3-5-7-15)14-8-10-16(11-9-14)25(22,23)20-13(2)21/h3-11H,1-2H3,(H,20,21)…
计算化学: 氢键受体数5.0氢键供体数1.0可旋转键数4.0

物理性质

密度1.3±0.1 g/cm3
pKa:5.10±0.10(预测)
PSA:101.14
LogP:1.19
折射率1.587
储存条件2-8°C
产品应用该化合物用于VALDECOXIB微生物生物转化,利用微生物培养来预测哺乳动物药物的新陈代谢.

MSDS等安全信息

上下游产品

CAS号108-24-7 乙酸酐 | CAS号181695-72-7 伐地考昔

合成工艺路线路线简述

合成目标产物 N-((4-(5-Methyl-3-Phenylisoxazol-4-yl)Phenyl)Sulfonyl)Acetamide 主要起始原料 Acetic Anhydride And Valdecoxib
(文献来源)合成步骤主要原料 Acetic Anhydride 和 Valdecoxib

乙酸酐,伐地考昔置于4-二甲氨基吡啶,三乙胺体系中,用四氢呋喃用作溶剂,化学反应 15.0H,以90%的收率获得帕瑞昔布杂质k
参考文献:N-[[(5-Methyl-3-Phenylisoxazol-4-yl)-Phenyl]Sulfonyl]Propanamide,Sodium Salt,Parecoxib Sodium: A Potent And Selective Inhibitor Of Cox-2 For Parenteral Administration
标题:N-[[(5-Methyl-3-Phenylisoxazol-4-yl)-Phenyl]Sulfonyl]Propanamide,Sodium Salt,Parecoxib Sodium: A Potent And Selective Inhibitor Of Cox-2 For Parenteral Administration
摘要:
Doi:10.1021/jm000069H