4,5-dichloro-6-hydroxy-2-[2-hydroxy-3-(methylsulfanyl)propyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 85576
• 分子式: C8H10Cl2N2O3S
• 平均质量: 285.1476
• 单一同位素质量: 283.97891855
• SMILES: n1(c(=O)c(c(c(n1)O)Cl)Cl)CC(O)CSC
• Canonical SMILES: CSCC(Cn1nc(O)c(c(c1=O)Cl)Cl)O
• InChI: InChI=1S/C8H10Cl2N2O3S/c1-16-3-4(13)2-12-8(15)6(10)5(9)7(14)11-12/h4,13H,2-3H2,1H3,(H,11,14)
• InChIKey: DNZFMSGQZMLNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dichloro-6-hydroxy-2-[2-hydroxy-3-(methylsulfanyl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4,5-dichloro-6-hydroxy-2-[2-hydroxy-3-(methylsulfanyl)propyl]pyridazin-3-one
• 别名: 4,5-dichloro-6-hydroxy-2-[2-hydroxy-3-(methylthio)propyl]-2,3-dihydropyridazin-3-one

登记号

• MDL号: MFCD00102551
• PubChem SID: 162072692
• PubChem CID: 2795454

理论计算性质

• Acid pKa: 4.7074585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45625886
• LogD (pH = 7.4): -1.3214751
• Log P: 1.3129251
• 摩尔折射率: 64.7408 cm^3
• 极化性: 24.520088 Å^3
• 极化表面积: 73.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true