4-[2-(pyrimidin-5-yl)ethynyl]benzaldehyde

• ChemBase编号: 306698
• 分子式: C13H8N2O
• 平均质量: 208.21542
• 单一同位素质量: 208.06366289
• SMILES: C(#Cc1ccc(C=O)cc1)c1cncnc1
• Canonical SMILES: O=Cc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C13H8N2O/c16-9-12-4-1-11(2-5-12)3-6-13-7-14-10-15-8-13/h1-2,4-5,7-10H
• InChIKey: CRJWJEBGNGSAHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrimidin-5-yl)ethynyl]benzaldehyde
• IUPAC传统名: 4-[2-(pyrimidin-5-yl)ethynyl]benzaldehyde
• 别名: 4-(pyrimidin-5-ylethynyl)benzaldehyde

登记号

• CAS号: 936940-81-7
• MDL号: MFCD16556107

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8833067
• LogD (pH = 7.4): 1.8833071
• Log P: 1.8833071
• 摩尔折射率: 57.1429 cm^3
• 极化性: 22.592785 Å^3
• 极化表面积: 42.85 Å^2