3,6-dihydroxy-4-methyl-1,2-dihydropyridin-2-one hydrochloride

• ChemBase编号: 167790
• 分子式: C6H8ClNO3
• 平均质量: 177.58562
• 单一同位素质量: 177.0192708
• SMILES: c1(c(cc([nH]c1=O)O)C)O.Cl
• Canonical SMILES: Oc1cc(C)c(c(=O)[nH]1)O.Cl
• InChI: InChI=1S/C6H7NO3.ClH/c1-3-2-4(8)7-6(10)5(3)9;/h2,9H,1H3,(H2,7,8,10);1H
• InChIKey: VSSYIVRWSBQANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dihydroxy-4-methyl-1,2-dihydropyridin-2-one hydrochloride
• IUPAC传统名: 3,6-dihydroxy-4-methyl-1H-pyridin-2-one hydrochloride
• 别名: 4-Methyl-2,3,6-pyridinetriol Hydrochloride Dihydrate; 3,6-Dihydroxy-4-methyl-2(1H)-pyridinone Hydrochloride Dihydrate

登记号

• PubChem SID: 162261923
• PubChem CID: 71316233

理论计算性质

• Acid pKa: 8.406723
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.14884485
• LogD (pH = 7.4): 0.108702056
• Log P: 0.14938039
• 摩尔折射率: 45.5732 cm^3
• 极化性: 13.100682 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D452355

Used in the synthesis of Hermidin, a chromogen from Mercurialis perennis L.

参考文献

• Knackmuss, H.J., et al.: Chemische Berichte, 101, 2679 (1968)