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

• ChemBase编号: 26465
• 分子式: C15H17NO2S
• 平均质量: 275.36598
• 单一同位素质量: 275.09799979
• SMILES: c1(c(sc(c1c1cc(c(cc1)C)C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C15H17NO2S/c1-8-5-6-11(7-9(8)2)12-10(3)19-14(16)13(12)15(17)18-4/h5-7H,16H2,1-4H3
• InChIKey: PRRBAEDFJIVPLZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01922154
• PubChem SID: 160989772
• PubChem CID: 735023

理论计算性质

• Acid pKa: 18.51662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0641637
• LogD (pH = 7.4): 5.0641637
• Log P: 5.0641637
• 摩尔折射率: 79.3243 cm^3
• 极化性: 30.783813 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3
• 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