ethyl 2-amino-4-(bromomethyl)-5-(dimethylcarbamoyl)thiophene-3-carboxylate

• ChemBase编号: 232358
• 分子式: C11H15BrN2O3S
• 平均质量: 335.2174
• 单一同位素质量: 333.99867535
• SMILES: c1(c(c(c(s1)N)C(=O)OCC)CBr)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1CBr)C(=O)N(C)C
• InChI: InChI=1S/C11H15BrN2O3S/c1-4-17-11(16)7-6(5-12)8(18-9(7)13)10(15)14(2)3/h4-5,13H2,1-3H3
• InChIKey: IKDVFIWRFMOVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-(bromomethyl)-5-(dimethylcarbamoyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4-(bromomethyl)-5-(dimethylcarbamoyl)thiophene-3-carboxylate
• 别名: 2-Amino-4-bromomethyl-5-dimethylcarbamoyl-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD04621546
• PubChem SID: 164288268
• PubChem CID: 2393645

理论计算性质

• LogD (pH = 5.5): 2.3042119
• LogD (pH = 7.4): 2.3042119
• Log P: 2.3042119
• 摩尔折射率: 75.3043 cm^3
• 极化性: 27.744677 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.374228
• 质子受体: 3
• 质子供体: 1

分子性质

理化性质

• 熔点: 159 - 160°C
• 疏水性(logP): 1.824

产品相关信息

• 纯度: 95%