2,4-dimethyl 3-(bromomethyl)-5-(thiophene-2-amido)thiophene-2,4-dicarboxylate

• ChemBase编号: 251331
• 分子式: C14H12BrNO5S2
• 平均质量: 418.28278
• 单一同位素质量: 416.93402649
• SMILES: c1(c(c(c(s1)C(=O)OC)CBr)C(=O)OC)NC(=O)c1sccc1
• Canonical SMILES: COC(=O)c1c(NC(=O)c2cccs2)sc(c1CBr)C(=O)OC
• InChI: InChI=1S/C14H12BrNO5S2/c1-20-13(18)9-7(6-15)10(14(19)21-2)23-12(9)16-11(17)8-4-3-5-22-8/h3-5H,6H2,1-2H3,(H,16,17)
• InChIKey: SITGSHBAORNBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl 3-(bromomethyl)-5-(thiophene-2-amido)thiophene-2,4-dicarboxylate
• IUPAC传统名: 2,4-dimethyl 3-(bromomethyl)-5-(thiophene-2-amido)thiophene-2,4-dicarboxylate
• 别名: dimethyl 3-(bromomethyl)-5-[(thien-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate

登记号

• MDL号: MFCD07355841
• PubChem SID: 164307241
• PubChem CID: 7131692

理论计算性质

• Acid pKa: 6.9579115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4724603
• LogD (pH = 7.4): 3.9666271
• Log P: 4.486581
• 摩尔折射率: 91.4322 cm^3
• 极化性: 34.09246 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 187 - 189°C
• 疏水性(logP): 3.403

产品相关信息

• 纯度: 95%