(2,6-dichloropyridin-4-yl)methyl 2,6-dichloropyridine-4-carboxylate

• ChemBase编号: 86422
• 分子式: C12H6Cl4N2O2
• 平均质量: 352.00024
• 单一同位素质量: 349.91833816
• SMILES: n1c(cc(cc1Cl)C(=O)OCc1cc(nc(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(COC(=O)c2cc(Cl)nc(c2)Cl)cc(n1)Cl
• InChI: InChI=1S/C12H6Cl4N2O2/c13-8-1-6(2-9(14)17-8)5-20-12(19)7-3-10(15)18-11(16)4-7/h1-4H,5H2
• InChIKey: QDWPEWPXWHWXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,6-dichloropyridin-4-yl)methyl 2,6-dichloropyridine-4-carboxylate
• IUPAC传统名: (2,6-dichloropyridin-4-yl)methyl 2,6-dichloropyridine-4-carboxylate
• 别名: (2,6-dichloro-4-pyridyl)methyl 2,6-dichloroisonicotinate

登记号

• MDL号: MFCD00177186
• PubChem SID: 162073538
• PubChem CID: 2798851

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5627384
• LogD (pH = 7.4): 4.5627384
• Log P: 4.5627384
• 摩尔折射率: 81.8465 cm^3
• 极化性: 30.522049 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true