ethyl 4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzoate

• ChemBase编号: 86204
• 分子式: C13H10Cl2N2O3
• 平均质量: 313.1361
• 单一同位素质量: 312.00684755
• SMILES: n1(c2ccc(cc2)C(=O)OCC)c(=O)c(c(Cl)cn1)Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C13H10Cl2N2O3/c1-2-20-13(19)8-3-5-9(6-4-8)17-12(18)11(15)10(14)7-16-17/h3-7H,2H2,1H3
• InChIKey: BHJNVIXRXGBUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzoate
• IUPAC传统名: ethyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
• 别名: ethyl 4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzoate

登记号

• MDL号: MFCD00278554
• PubChem SID: 162073320
• PubChem CID: 2797956

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.010518
• LogD (pH = 7.4): 3.010518
• Log P: 3.010518
• 摩尔折射率: 76.9917 cm^3
• 极化性: 28.724304 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true