ethyl 4-formyl-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 86331
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: n1(c2ccccc2)c(c(c(c1C)C=O)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)n(c(c1C=O)C)c1ccccc1
• InChI: InChI=1S/C16H17NO3/c1-4-20-16(19)15-12(3)17(11(2)14(15)10-18)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3
• InChIKey: BGDYIZGTPVRWAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-formyl-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate
• 别名: ethyl 4-formyl-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate; 4-Formyl-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid ethyl ester

登记号

• CAS号: 175276-52-5
• MDL号: MFCD00204225
• PubChem SID: 162073447
• PubChem CID: 2798484

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7564
• LogD (pH = 7.4): 2.7564
• Log P: 2.7564
• 摩尔折射率: 89.4677 cm^3
• 极化性: 29.99953 Å^3
• 极化表面积: 48.3 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): 4.341

产品相关信息

• 纯度: 95%; 97%