4-(diethylsulfamoyl)-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 251917
• 分子式: C10H16N2O4S
• 平均质量: 260.31004
• 单一同位素质量: 260.083078
• SMILES: c1(S(=O)(=O)N(CC)CC)cc(n(c1)C)C(=O)O
• Canonical SMILES: CCN(S(=O)(=O)c1cn(c(c1)C(=O)O)C)CC
• InChI: InChI=1S/C10H16N2O4S/c1-4-12(5-2)17(15,16)8-6-9(10(13)14)11(3)7-8/h6-7H,4-5H2,1-3H3,(H,13,14)
• InChIKey: CRHQLBYGZRRJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(diethylsulfamoyl)-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
• 别名: 4-[(diethylamino)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylic acid

登记号

• MDL号: MFCD07838482
• PubChem SID: 164307827
• PubChem CID: 8893257

理论计算性质

• Acid pKa: 3.3591352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5052085
• LogD (pH = 7.4): -2.7914982
• Log P: 0.62138885
• 摩尔折射率: 64.2957 cm^3
• 极化性: 24.89266 Å^3
• 极化表面积: 79.61 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: 174 - 176°C
• 疏水性(logP): 1.474

产品相关信息

• 纯度: 95%