4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(propan-2-yl)pyridine-3-carbaldehyde

• ChemBase编号: 167914
• 分子式: C20H24FNO2
• 平均质量: 329.4084632
• 单一同位素质量: 329.17910723
• SMILES: c1(ccc(cc1)c1c(c(nc(c1C=O)C(C)C)C(C)C)COC)F
• Canonical SMILES: COCc1c(nc(c(c1c1ccc(cc1)F)C=O)C(C)C)C(C)C
• InChI: InChI=1S/C20H24FNO2/c1-12(2)19-16(10-23)18(14-6-8-15(21)9-7-14)17(11-24-5)20(22-19)13(3)4/h6-10,12-13H,11H2,1-5H3
• InChIKey: DQCMJHNXFPSODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(propan-2-yl)pyridine-3-carbaldehyde
• IUPAC传统名: 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridine-3-carbaldehyde
• 别名: 4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinecarboxaldehyde; 2,6-Diisopropyl-4-(4-fluorophenyl)-5-methoxymethylpyridine-3-carboxaldehyde

登记号

• CAS号: 169196-11-6
• PubChem SID: 162262047
• PubChem CID: 10172050

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.758738
• LogD (pH = 7.4): 4.88174
• Log P: 4.8835645
• 摩尔折射率: 94.9906 cm^3
• 极化性: 37.188522 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Off-White Solid
• 熔点: 62-65°C

安全信息

• 保存条件: -20°C Freezer