4-ethyl 2-methyl 5-amino-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

• ChemBase编号: 249489
• 分子式: C12H15NO6S
• 平均质量: 301.3156
• 单一同位素质量: 301.06200821
• SMILES: c1(c(c(sc1N)C(=O)OC)CC(=O)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1CC(=O)OC)C(=O)OC
• InChI: InChI=1S/C12H15NO6S/c1-4-19-11(15)8-6(5-7(14)17-2)9(12(16)18-3)20-10(8)13/h4-5,13H2,1-3H3
• InChIKey: QNENXDSSWQXDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl 2-methyl 5-amino-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
• IUPAC传统名: 4-ethyl 2-methyl 5-amino-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
• 别名: 4-ethyl 2-methyl 5-amino-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

登记号

• MDL号: MFCD06655848
• PubChem SID: 164305399
• PubChem CID: 4962424

理论计算性质

• Acid pKa: 15.815191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0206015
• LogD (pH = 7.4): 2.0206015
• Log P: 2.0206015
• 摩尔折射率: 71.6841 cm^3
• 极化性: 27.354248 Å^3
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 170°C
• 疏水性(logP): 2.18

产品相关信息

• 纯度: 95%