6-hydroxy-5-[hydroxy(2-hydroxyphenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione; acetic acid

• ChemBase编号: 185934
• 分子式: C13H14N2O7
• 平均质量: 310.25946
• 单一同位素质量: 310.0801008
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C(c1c(O)cccc1)O.C(=O)(O)C
• Canonical SMILES: Oc1ccccc1C(c1c(O)[nH]c(=O)[nH]c1=O)O.CC(=O)O
• InChI: InChI=1S/C11H10N2O5.C2H4O2/c14-6-4-2-1-3-5(6)8(15)7-9(16)12-11(18)13-10(7)17;1-2(3)4/h1-4,8,14-15H,(H3,12,13,16,17,18);1H3,(H,3,4)
• InChIKey: PJRSTKHXVSDNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-[hydroxy(2-hydroxyphenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione; acetic acid
• IUPAC传统名: 6-hydroxy-5-[hydroxy(2-hydroxyphenyl)methyl]-1,3-dihydropyrimidine-2,4-dione; acetic acid

登记号

• PubChem SID: 164241844
• PubChem CID: 52993443

理论计算性质

• Acid pKa: 6.402953
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -0.1750102
• LogD (pH = 7.4): -1.1651361
• Log P: -0.12385523
• 摩尔折射率: 69.6433 cm^3
• 极化性: 22.970644 Å^3
• 极化表面积: 118.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 分类: Rare Derivatives of Natural Compounds