4,5-dichloro-6-hydroxy-2-(2-hydroxyethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 85575
• 分子式: C6H6Cl2N2O3
• 平均质量: 225.02944
• 单一同位素质量: 223.97554742
• SMILES: n1c(c(c(c(=O)n1CCO)Cl)Cl)O
• Canonical SMILES: OCCn1nc(O)c(c(c1=O)Cl)Cl
• InChI: InChI=1S/C6H6Cl2N2O3/c7-3-4(8)6(13)10(1-2-11)9-5(3)12/h11H,1-2H2,(H,9,12)
• InChIKey: LFTPJTJUIIVSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dichloro-6-hydroxy-2-(2-hydroxyethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4,5-dichloro-6-hydroxy-2-(2-hydroxyethyl)pyridazin-3-one
• 别名: 4,5-dichloro-6-hydroxy-2-(2-hydroxyethyl)-2,3-dihydropyridazin-3-one

登记号

• MDL号: MFCD00102550
• PubChem SID: 162072691
• PubChem CID: 2795453

理论计算性质

• Acid pKa: 4.386167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.683572
• LogD (pH = 7.4): -2.4378388
• Log P: 0.46078888
• 摩尔折射率: 47.9447 cm^3
• 极化性: 17.874308 Å^3
• 极化表面积: 73.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true