2-(2-methylphenyl)pyrimidine-5-carbaldehyde

• ChemBase编号: 306998
• 分子式: C12H10N2O
• 平均质量: 198.2206
• 单一同位素质量: 198.07931295
• SMILES: c1(ncc(cn1)C=O)c1c(C)cccc1
• Canonical SMILES: O=Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C12H10N2O/c1-9-4-2-3-5-11(9)12-13-6-10(8-15)7-14-12/h2-8H,1H3
• InChIKey: YEDAXYCLTUUWOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)pyrimidine-5-carbaldehyde
• IUPAC传统名: 2-(2-methylphenyl)pyrimidine-5-carbaldehyde
• 别名: 2-(2-methylphenyl)pyrimidine-5-carbaldehyde

登记号

• CAS号: 876710-73-5
• MDL号: MFCD07643179

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6056316
• LogD (pH = 7.4): 2.6056345
• Log P: 2.6056345
• 摩尔折射率: 69.7586 cm^3
• 极化性: 22.485853 Å^3
• 极化表面积: 42.85 Å^2