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

• ChemBase编号: 249452
• 分子式: C11H13NO6S
• 平均质量: 287.28902
• 单一同位素质量: 287.04635814
• SMILES: c1(c(c(sc1N)C(=O)OC)CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)Cc1c(sc(c1C(=O)OC)N)C(=O)OC
• InChI: InChI=1S/C11H13NO6S/c1-16-6(13)4-5-7(10(14)17-2)9(12)19-8(5)11(15)18-3/h4,12H2,1-3H3
• InChIKey: WUCNAODMAXHOTQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01315381
• PubChem SID: 164305362
• PubChem CID: 1490788

理论计算性质

• Acid pKa: 15.820955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6637934
• LogD (pH = 7.4): 1.6637934
• Log P: 1.6637934
• 摩尔折射率: 66.9355 cm^3
• 极化性: 25.542156 Å^3
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 180 - 182°C
• 疏水性(logP): 1.651

产品相关信息

• 纯度: 95%