ethyl 4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxylate

• ChemBase编号: 168597
• 分子式: C11H11NO5S
• 平均质量: 269.27374
• 单一同位素质量: 269.03579346
• SMILES: c1cccc2c1C(=C(NS2(=O)=O)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C1=C(O)c2c(S(=O)(=O)N1)cccc2
• InChI: InChI=1S/C11H11NO5S/c1-2-17-11(14)9-10(13)7-5-3-4-6-8(7)18(15,16)12-9/h3-6,12-13H,2H2,1H3
• InChIKey: KHQMRIBGVBXDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-1,1-dioxo-2H-1λ^6,2-benzothiazine-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-1,1-dioxo-2H-1λ^6,2-benzothiazine-3-carboxylate
• 别名: 4-Hydroxy-2H-1,2-benzothiazine-3-carboxylic Acid Ethyl Ester 1,1-Dioxide; Piroxicam Impurity H; Ethyl 4-Hydroxy-2H-1,2-benzothiazine-3-carboxylate 1,1-Dioxide(Piroxicam Impurity H)

登记号

• CAS号: 24683-21-4
• PubChem SID: 162262729
• PubChem CID: 54678723

理论计算性质

• Acid pKa: 4.3999877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4363715
• LogD (pH = 7.4): -1.9958488
• Log P: 0.6897352
• 摩尔折射率: 65.2306 cm^3
• 极化性: 25.396992 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E918850

Piroxicam Impurity H.

参考文献

• Lombardino, J., et al.: J. Med. Chem., 14, 1171 (1971)
• Turck, D., et al.: Clin. Drug Invest., 9, 270 (1971)