2-[4-(thiophene-2-carbonyl)phenyl](3,3,3-2H3)propanoic acid

• ChemBase编号: 178037
• 分子式: C14H12O3S
• 平均质量: 260.30828
• 单一同位素质量: 260.05071524
• SMILES: c1(ccc(cc1)C(C)C(=O)O)C(=O)c1sccc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C(=O)c1cccs1)C
• InChI: InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)
• InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(thiophene-2-carbonyl)phenyl](3,3,3-^2H₃)propanoic acid
• IUPAC传统名: 2-[4-(thiophene-2-carbonyl)phenyl](3,3,3-^2H₃)propanoic acid
• 别名: Srendam-d3; Sulprotin-d3; Supranol-d3; Suprocil-d3; Suprol-d3; Topalgic-d3; Suprofen-d3; α-(Methyl-d3)-4-(2-thienylcarbonyl)benzeneacetic Acid; p-(2-Thenoyl)hydratropic-d3 Acid; Sutoprofen-d3; R-25061-d3; Masterfen-d3

登记号

• PubChem SID: 164233947
• PubChem CID: 45040452

理论计算性质

• Acid pKa: 4.011917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0281713
• LogD (pH = 7.4): 0.37402022
• Log P: 3.5262148
• 摩尔折射率: 69.4055 cm^3
• 极化性: 26.688993 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform. Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 122-124°C

安全信息

• 保存注意事项: Light Sensitive

详细说明

Toronto Research Chemicals - S840002

Prostaglandin biosynthesis inhibitor. Analgesic.

参考文献

• Niemegeers, C.J.E., et al.: Arzneim.-Forsch., 25, 1537 (1975)