4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxylic acid

• ChemBase编号: 269286
• 分子式: C11H15NO3S
• 平均质量: 241.3067
• 单一同位素质量: 241.07726435
• SMILES: c1(c(c(c(s1)C)C)C(=O)O)NC(=O)C(C)C
• Canonical SMILES: CC(C(=O)Nc1sc(c(c1C(=O)O)C)C)C
• InChI: InChI=1S/C11H15NO3S/c1-5(2)9(13)12-10-8(11(14)15)6(3)7(4)16-10/h5H,1-4H3,(H,12,13)(H,14,15)
• InChIKey: ZERSOEDAIIYKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxylic acid
• IUPAC传统名: 4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxylic acid
• 别名: 4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxylic acid; 2-(isobutyrylamino)-4,5-dimethyl-3-thiophenecarboxylic acid

登记号

• CAS号: 312940-41-3
• MDL号: MFCD00450035
• PubChem SID: 164325196
• PubChem CID: 759991

理论计算性质

• Acid pKa: 3.5499313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.924158
• LogD (pH = 7.4): 0.5078654
• Log P: 3.8677814
• 摩尔折射率: 63.7418 cm^3
• 极化性: 23.495445 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.109

产品相关信息

• 纯度: 95%