2-ethyl 4-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate

• ChemBase编号: 21867
• 分子式: C10H13NO4S
• 平均质量: 243.27952
• 单一同位素质量: 243.0565289
• SMILES: c1(c(sc(c1C)C(=O)OCC)N)C(=O)OC
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)OC)N
• InChI: InChI=1S/C10H13NO4S/c1-4-15-10(13)7-5(2)6(8(11)16-7)9(12)14-3/h4,11H2,1-3H3
• InChIKey: NWMDHEXWYNCAME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl 4-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
• IUPAC传统名: 2-ethyl 4-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
• 别名: 2-Ethyl 4-methyl 5-amino-3-methyl-2,4-thiophenedicarboxylate

登记号

• MDL号: MFCD00790509
• PubChem SID: 160985174
• PubChem CID: 674780

理论计算性质

• Acid pKa: 15.971745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7503805
• LogD (pH = 7.4): 2.7503805
• Log P: 2.7503805
• 摩尔折射率: 60.6486 cm^3
• 极化性: 22.73031 Å^3
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false