ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate

• ChemBase编号: 250898
• 分子式: C9H12N2O3S
• 平均质量: 228.26818
• 单一同位素质量: 228.05686325
• SMILES: c1(c(sc(c1C)C(=O)OCC)N)C(=O)N
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)N)N
• InChI: InChI=1S/C9H12N2O3S/c1-3-14-9(13)6-4(2)5(7(10)12)8(11)15-6/h3,11H2,1-2H3,(H2,10,12)
• InChIKey: TYAIJSWXQLXFRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate
• IUPAC传统名: ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate
• 别名: ethyl 5-amino-4-(aminocarbonyl)-3-methylthiophene-2-carboxylate

登记号

• MDL号: MFCD01072106
• PubChem SID: 164306808
• PubChem CID: 611221

理论计算性质

• Acid pKa: 14.325532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5975438
• LogD (pH = 7.4): 1.5975438
• Log P: 1.5975438
• 摩尔折射率: 57.7017 cm^3
• 极化性: 21.140474 Å^3
• 极化表面积: 95.41 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

• 熔点: 197 - 199°C
• 疏水性(logP): 1.123

产品相关信息

• 纯度: 95%