4-ethyl 2-(2-methoxyethyl) 5-amino-3-methylthiophene-2,4-dicarboxylate

• ChemBase编号: 231843
• 分子式: C12H17NO5S
• 平均质量: 287.33208
• 单一同位素质量: 287.08274365
• SMILES: c1(c(sc(c1C)C(=O)OCCOC)N)C(=O)OCC
• Canonical SMILES: COCCOC(=O)c1sc(c(c1C)C(=O)OCC)N
• InChI: InChI=1S/C12H17NO5S/c1-4-17-11(14)8-7(2)9(19-10(8)13)12(15)18-6-5-16-3/h4-6,13H2,1-3H3
• InChIKey: KHLUOAZWYONYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl 2-(2-methoxyethyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
• IUPAC传统名: 4-ethyl 2-(2-methoxyethyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
• 别名: 5-Amino-3-methyl-thiophene-2,4-dicarboxylic acid 4-ethyl ester 2-(2-methoxy-ethyl) ester

登记号

• MDL号: MFCD04610259
• PubChem SID: 164287753
• PubChem CID: 1573152

理论计算性质

• Acid pKa: 15.963352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.703405
• LogD (pH = 7.4): 2.703405
• Log P: 2.703405
• 摩尔折射率: 71.6921 cm^3
• 极化性: 27.122478 Å^3
• 极化表面积: 87.85 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: 118 - 120°C
• 疏水性(logP): 2.738

产品相关信息

• 纯度: 95%