4-(cyanomethyl)phenyl 2,6-dichloropyridine-4-carboxylate

• ChemBase编号: 84524
• 分子式: C14H8Cl2N2O2
• 平均质量: 307.13152
• 单一同位素质量: 305.99628287
• SMILES: n1c(cc(cc1Cl)C(=O)Oc1ccc(cc1)CC#N)Cl
• Canonical SMILES: N#CCc1ccc(cc1)OC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C14H8Cl2N2O2/c15-12-7-10(8-13(16)18-12)14(19)20-11-3-1-9(2-4-11)5-6-17/h1-4,7-8H,5H2
• InChIKey: FFBHGESMPFESFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyanomethyl)phenyl 2,6-dichloropyridine-4-carboxylate
• IUPAC传统名: 4-(cyanomethyl)phenyl 2,6-dichloropyridine-4-carboxylate
• 别名: 4-(cyanomethyl)phenyl 2,6-dichloroisonicotinate

登记号

• MDL号: MFCD00174786
• PubChem SID: 162071640
• PubChem CID: 2782170

理论计算性质

• Acid pKa: 14.033811
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7611496
• LogD (pH = 7.4): 3.7611496
• Log P: 3.7611496
• 摩尔折射率: 77.7231 cm^3
• 极化性: 29.049917 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true