2-[5-(diethylsulfamoyl)-2-oxo-1,2-dihydropyridin-1-yl]acetic acid

• ChemBase编号: 238803
• 分子式: C11H16N2O5S
• 平均质量: 288.32014
• 单一同位素质量: 288.07799262
• SMILES: S(=O)(=O)(c1cn(c(=O)cc1)CC(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(=O)n(c1)CC(=O)O)CC
• InChI: InChI=1S/C11H16N2O5S/c1-3-13(4-2)19(17,18)9-5-6-10(14)12(7-9)8-11(15)16/h5-7H,3-4,8H2,1-2H3,(H,15,16)
• InChIKey: PAGBNETUTYKLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(diethylsulfamoyl)-2-oxo-1,2-dihydropyridin-1-yl]acetic acid
• IUPAC传统名: [5-(diethylsulfamoyl)-2-oxopyridin-1-yl]acetic acid
• 别名: [5-[(diethylamino)sulfonyl]-2-oxopyridin-1(2H)-yl]acetic acid

登记号

• MDL号: MFCD06655178
• PubChem SID: 164294713
• PubChem CID: 3774070

理论计算性质

• Acid pKa: 3.5408902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5622582
• LogD (pH = 7.4): -3.9726942
• Log P: -0.60992813
• 摩尔折射率: 70.3865 cm^3
• 极化性: 26.974323 Å^3
• 极化表面积: 94.99 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

• 熔点: 182 - 189°C
• 疏水性(logP): 0.23

产品相关信息

• 纯度: 95%