ethyl 4-chloro-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase编号: 42331
• 分子式: C13H10ClFN2O3
• 平均质量: 296.6815032
• 单一同位素质量: 296.03639809
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)F)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)F)c(=O)cc1Cl
• InChI: InChI=1S/C13H10ClFN2O3/c1-2-20-13(19)12-10(14)7-11(18)17(16-12)9-5-3-8(15)4-6-9/h3-7H,2H2,1H3
• InChIKey: LPEWVPRXMRTICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC传统名: ethyl 4-chloro-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
• 别名: Ethyl 4-chloro-1-(4-fluorophenyl)-6-oxo-1,6-dihydro-3-pyridazinecarboxylate; Ethyl 5-chloro-2,3-dihydro-2-(4-fluorophenyl)pyridazin-3-one-6-carboxylate 97%

登记号

• MDL号: MFCD00243751
• PubChem SID: 162047094
• PubChem CID: 2774323

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.083854
• LogD (pH = 7.4): 3.083854
• Log P: 3.083854
• 摩尔折射率: 71.432 cm^3
• 极化性: 26.609278 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

分子性质

理化性质

• 熔点: 126 - 128 °C; 126-128°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%