4-ethyl 2-prop-2-en-1-yl 5-amino-3-methylthiophene-2,4-dicarboxylate

• ChemBase编号: 231985
• 分子式: C12H15NO4S
• 平均质量: 269.3168
• 单一同位素质量: 269.07217897
• SMILES: c1(c(sc(c1C)C(=O)OCC=C)N)C(=O)OCC
• Canonical SMILES: C=CCOC(=O)c1sc(c(c1C)C(=O)OCC)N
• InChI: InChI=1S/C12H15NO4S/c1-4-6-17-12(15)9-7(3)8(10(13)18-9)11(14)16-5-2/h4H,1,5-6,13H2,2-3H3
• InChIKey: LDJGWUJEDBDFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl 2-prop-2-en-1-yl 5-amino-3-methylthiophene-2,4-dicarboxylate
• IUPAC传统名: 4-ethyl 2-prop-2-en-1-yl 5-amino-3-methylthiophene-2,4-dicarboxylate
• 别名: 5-Amino-3-methyl-thiophene-2,4-dicarboxylic acid 2-allyl ester 4-ethyl ester

登记号

• MDL号: MFCD04065873
• PubChem SID: 164287895
• PubChem CID: 1578119

理论计算性质

• Acid pKa: 15.96082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4816303
• LogD (pH = 7.4): 3.4816303
• Log P: 3.4816303
• 摩尔折射率: 69.8113 cm^3
• 极化性: 26.124903 Å^3
• 极化表面积: 78.62 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

• 疏水性(logP): 3.775

产品相关信息

• 纯度: 95%