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

• ChemBase编号: 26451
• 分子式: C14H15NO2S
• 平均质量: 261.3394
• 单一同位素质量: 261.08234973
• SMILES: c1(c(sc(c1c1ccc(cc1)C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1c1ccc(cc1)C)C
• InChI: InChI=1S/C14H15NO2S/c1-8-4-6-10(7-5-8)11-9(2)18-13(15)12(11)14(16)17-3/h4-7H,15H2,1-3H3
• InChIKey: LMNFHXJWBKXKOW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 350997-34-1
• MDL号: MFCD01993632
• PubChem SID: 160989758
• PubChem CID: 735027

理论计算性质

• Acid pKa: 18.517075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.550742
• LogD (pH = 7.4): 4.550742
• Log P: 4.550742
• 摩尔折射率: 74.2831 cm^3
• 极化性: 29.018919 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: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false