ethyl 1-(5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)piperidine-4-carboxylate

• ChemBase编号: 43571
• 分子式: C12H16ClN3O3
• 平均质量: 285.72674
• 单一同位素质量: 285.08801907
• SMILES: c1(c(N2CCC(C(=O)OCC)CC2)cn[nH]c1=O)Cl
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1cn[nH]c(=O)c1Cl
• InChI: InChI=1S/C12H16ClN3O3/c1-2-19-12(18)8-3-5-16(6-4-8)9-7-14-15-11(17)10(9)13/h7-8H,2-6H2,1H3,(H,15,17)
• InChIKey: ASEIXNPBKUKQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidine-4-carboxylate
• 别名: ethyl 1-(5-chloro-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinecarboxylate; Ethyl 1-(5-chloro-1,6-dihydro-6-oxopyridazin-4-yl)piperidine-4-carboxylate; Ethyl 1-(5-chloro-6-oxo-1,6-dihydro-4-pyridazinyl) -4-piperidinecarboxylate

登记号

• MDL号: MFCD09864820
• PubChem SID: 162048334
• PubChem CID: 24213852

理论计算性质

• Acid pKa: 9.042136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6150783
• LogD (pH = 7.4): 0.6065863
• Log P: 0.6152487
• 摩尔折射率: 72.346 cm^3
• 极化性: 26.948942 Å^3
• 极化表面积: 71.0 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: 174 - 175 °C; 174-175°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%