ethyl 5-bromo-2-{[(tert-butoxy)carbonyl]amino}thiophene-3-carboxylate

• ChemBase编号: 801402
• 分子式: C12H16BrNO4S
• 平均质量: 350.22874
• 单一同位素质量: 348.998341
• SMILES: s1c(c(cc1Br)C(=O)OCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)OC(C)(C)C)Br
• InChI: InChI=1S/C12H16BrNO4S/c1-5-17-10(15)7-6-8(13)19-9(7)14-11(16)18-12(2,3)4/h6H,5H2,1-4H3,(H,14,16)
• InChIKey: YDJQTTORMFUEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-bromo-2-{[(tert-butoxy)carbonyl]amino}thiophene-3-carboxylate
• IUPAC传统名: ethyl 5-bromo-2-[(tert-butoxycarbonyl)amino]thiophene-3-carboxylate
• 别名: ETHYL 5-BROMO-2-[(TERT-BUTOXYCARBONYL)AMINO]THIOPHENE-3-CARBOXYLATE

理论计算性质

• Acid pKa: 11.037155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.125677
• LogD (pH = 7.4): 4.125583
• Log P: 4.1256785
• 摩尔折射率: 76.1725 cm^3
• 极化性: 29.455048 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%