4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]-3-methoxybenzaldehyde

• ChemBase编号: 311799
• 分子式: C12H8ClFN2O3
• 平均质量: 282.6549232
• 单一同位素质量: 282.02074803
• SMILES: n1c(c(cnc1Cl)F)Oc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1Oc1nc(Cl)ncc1F
• InChI: InChI=1S/C12H8ClFN2O3/c1-18-10-4-7(6-17)2-3-9(10)19-11-8(14)5-15-12(13)16-11/h2-6H,1H3
• InChIKey: OSUIGEZDSMVLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]-3-methoxybenzaldehyde
• IUPAC传统名: 4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]-3-methoxybenzaldehyde
• 别名: 4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]-3-methoxybenzaldehyde

登记号

• CAS号: 525570-78-9
• MDL号: MFCD02630524

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7505636
• LogD (pH = 7.4): 2.7505636
• Log P: 2.7505636
• 摩尔折射率: 68.0388 cm^3
• 极化性: 25.121218 Å^3
• 极化表面积: 61.31 Å^2