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

• ChemBase编号: 232295
• 分子式: C10H13BrN2O3S
• 平均质量: 321.19082
• 单一同位素质量: 319.98302529
• SMILES: c1(c(c(sc1N)C(=O)NC)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1CBr)C(=O)NC
• InChI: InChI=1S/C10H13BrN2O3S/c1-3-16-10(15)6-5(4-11)7(9(14)13-2)17-8(6)12/h3-4,12H2,1-2H3,(H,13,14)
• InChIKey: WBUAVYXARTZLKY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04621510
• PubChem SID: 164288205
• PubChem CID: 2393570

理论计算性质

• Acid pKa: 13.928839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.080536
• LogD (pH = 7.4): 2.0805357
• Log P: 2.080536
• 摩尔折射率: 70.4076 cm^3
• 极化性: 25.946804 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.769

产品相关信息

• 纯度: 95%