2-(4-hydroxy-6-methyl-2-phenylpyrimidin-5-yl)acetic acid

• ChemBase编号: 16064
• 分子式: C13H12N2O3
• 平均质量: 244.24598
• 单一同位素质量: 244.08479225
• SMILES: n1c(nc(c(c1O)CC(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)Cc1c(C)nc(nc1O)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-8-10(7-11(16)17)13(18)15-12(14-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17)(H,14,15,18)
• InChIKey: BEJFMSFRYZHYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-6-methyl-2-phenylpyrimidin-5-yl)acetic acid
• IUPAC传统名: (4-hydroxy-6-methyl-2-phenylpyrimidin-5-yl)acetic acid
• 别名: (4-Hydroxy-6-methyl-2-phenyl-pyrimidin-5-yl)-acetic acid

登记号

• MDL号: MFCD03142260
• PubChem SID: 160979371
• PubChem CID: 1121113

理论计算性质

• Acid pKa: 3.8072822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8971705
• LogD (pH = 7.4): -0.6971944
• Log P: 2.5943055
• 摩尔折射率: 76.3269 cm^3
• 极化性: 25.382902 Å^3
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false