ethyl 2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

• ChemBase编号: 233581
• 分子式: C15H17NO2S
• 平均质量: 275.36598
• 单一同位素质量: 275.09799979
• SMILES: c1(c(sc(c1c1ccc(cc1)C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccc(cc1)C)C
• InChI: InChI=1S/C15H17NO2S/c1-4-18-15(17)13-12(10(3)19-14(13)16)11-7-5-9(2)6-8-11/h5-8H,4,16H2,1-3H3
• InChIKey: UFBPTRLHPVERBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
• 别名: ethyl 2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

登记号

• MDL号: MFCD01993633
• PubChem SID: 164289491
• PubChem CID: 2393286

理论计算性质

• Acid pKa: 18.50948
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9075503
• LogD (pH = 7.4): 4.9075503
• Log P: 4.9075503
• 摩尔折射率: 79.0317 cm^3
• 极化性: 30.862337 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.978

产品相关信息

• 纯度: 95%