2-(2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 174118
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: c1ccc(c2c1NC(=O)C2)CCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: O=C1Cc2c(N1)cccc2CCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H17NO4S/c1-12-5-7-14(8-6-12)23(20,21)22-10-9-13-3-2-4-16-15(13)11-17(19)18-16/h2-8H,9-11H2,1H3,(H,18,19)
• InChIKey: OGFUVAXFYGBCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 2-(2-oxo-1,3-dihydroindol-4-yl)ethyl 4-methylbenzenesulfonate
• 别名: 1,3-Dihydro-4-[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]-2H-indol-2-one; 4-[2-[[(4-Methylphenyl)sulfonyl]oxy]ethyl]-1,3-dihydroindol-2-one

登记号

• CAS号: 139122-20-6
• PubChem SID: 164230028
• PubChem CID: 10065279

理论计算性质

• Acid pKa: 13.1649065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1574733
• LogD (pH = 7.4): 3.1574726
• Log P: 3.1574733
• 摩尔折射率: 89.0985 cm^3
• 极化性: 34.353256 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Greenish Yellow Solid
• 熔点: 123-128°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M325695

Ropinirole intermediate.

参考文献

• McCrossen, S.D.,et al.: J. Chromatogr., 623, 229 (1992)