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

• ChemBase编号: 17982
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: n1c(nc(c(c1OC)CC(=O)O)C)c1ccccc1
• Canonical SMILES: COc1nc(nc(c1CC(=O)O)C)c1ccccc1
• InChI: InChI=1S/C14H14N2O3/c1-9-11(8-12(17)18)14(19-2)16-13(15-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,18)
• InChIKey: OAWGXIOMHXOIQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00431932
• PubChem SID: 160981289
• PubChem CID: 917407

理论计算性质

• Acid pKa: 4.166067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.055696
• LogD (pH = 7.4): -0.5682985
• Log P: 2.1068454
• 摩尔折射率: 80.8092 cm^3
• 极化性: 27.291828 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 4
• 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