1-(2,6-dihydroxy-4-methylphenyl)-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 184196
• 分子式: C14H13NO3
• 平均质量: 243.25792
• 单一同位素质量: 243.08954328
• SMILES: c1(C(=O)Cc2ncccc2)c(cc(cc1O)C)O
• Canonical SMILES: Cc1cc(O)c(c(c1)O)C(=O)Cc1ccccn1
• InChI: InChI=1S/C14H13NO3/c1-9-6-11(16)14(12(17)7-9)13(18)8-10-4-2-3-5-15-10/h2-7,16-17H,8H2,1H3
• InChIKey: GWRPPKBCCRMIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dihydroxy-4-methylphenyl)-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-(2,6-dihydroxy-4-methylphenyl)-2-(pyridin-2-yl)ethanone

登记号

• PubChem SID: 164240106
• PubChem CID: 928604

理论计算性质

• Acid pKa: 9.983381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.709009
• LogD (pH = 7.4): 3.7364798
• Log P: 3.7397017
• 摩尔折射率: 67.6568 cm^3
• 极化性: 25.735867 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Keto-Enol Tautomers
• 分类: Rare Derivatives of Natural Compounds