6-(diethylsulfamoyl)-2-hydroxyquinoline-4-carboxylic acid

• ChemBase编号: 228703
• 分子式: C14H16N2O5S
• 平均质量: 324.35224
• 单一同位素质量: 324.07799262
• SMILES: S(=O)(=O)(c1cc2c(C(=O)O)cc(nc2cc1)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2c(c1)c(cc(n2)O)C(=O)O)CC
• InChI: InChI=1S/C14H16N2O5S/c1-3-16(4-2)22(20,21)9-5-6-12-10(7-9)11(14(18)19)8-13(17)15-12/h5-8H,3-4H2,1-2H3,(H,15,17)(H,18,19)
• InChIKey: ZLCXXWQTSCMBKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(diethylsulfamoyl)-2-hydroxyquinoline-4-carboxylic acid
• IUPAC传统名: 6-(diethylsulfamoyl)-2-hydroxyquinoline-4-carboxylic acid
• 别名: 6-Diethylsulfamoyl-2-hydroxy-quinoline-4-carboxylic acid

登记号

• MDL号: MFCD03152864
• PubChem SID: 164284613
• PubChem CID: 2345617

理论计算性质

• Acid pKa: 3.4876854
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15717971
• LogD (pH = 7.4): -1.5329251
• Log P: 1.8463744
• 摩尔折射率: 80.9784 cm^3
• 极化性: 32.565174 Å^3
• 极化表面积: 107.8 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

• 熔点: 310 - 312°C
• 疏水性(logP): 2.842

产品相关信息

• 纯度: 95%