ethyl 2-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carboxylate

• ChemBase编号: 26480
• 分子式: C16H19NO2S
• 平均质量: 289.39256
• 单一同位素质量: 289.11364985
• SMILES: c1(c(sc(c1c1cc(c(cc1)C)C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C16H19NO2S/c1-5-19-16(18)14-13(11(4)20-15(14)17)12-7-6-9(2)10(3)8-12/h6-8H,5,17H2,1-4H3
• InChIKey: SVZJECUEJBBHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carboxylate
• 别名: Ethyl 2-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carboxylate

登记号

• CAS号: 438220-53-2
• MDL号: MFCD02090952
• PubChem SID: 160989787
• PubChem CID: 841615

理论计算性质

• Acid pKa: 18.509024
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.420972
• LogD (pH = 7.4): 5.420972
• Log P: 5.420972
• 摩尔折射率: 84.0729 cm^3
• 极化性: 32.627422 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false