1-(4-methoxyphenyl)-1H-imidazole-2-carbaldehyde

• ChemBase编号: 306659
• 分子式: C11H10N2O2
• 平均质量: 202.2093
• 单一同位素质量: 202.07422757
• SMILES: n1(c(ncc1)C=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ccnc1C=O
• InChI: InChI=1S/C11H10N2O2/c1-15-10-4-2-9(3-5-10)13-7-6-12-11(13)8-14/h2-8H,1H3
• InChIKey: MLXXXBDXGQSUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-1H-imidazole-2-carbaldehyde
• IUPAC传统名: 1-(4-methoxyphenyl)imidazole-2-carbaldehyde
• 别名: 1-(4-methoxyphenyl)-1H-imidazole-2-carbaldehyde

登记号

• CAS号: 5709-65-9
• MDL号: MFCD09864234

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9476401
• LogD (pH = 7.4): 1.9573536
• Log P: 1.957479
• 摩尔折射率: 66.5176 cm^3
• 极化性: 21.829767 Å^3
• 极化表面积: 44.12 Å^2