2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase编号: 256794
• 分子式: C8H10N2O3
• 平均质量: 182.1766
• 单一同位素质量: 182.06914219
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C8H10N2O3/c1-4-6(3-7(11)12)8(13)10-5(2)9-4/h3H2,1-2H3,(H,11,12)(H,9,10,13)
• InChIKey: VOOQEOLOKRTHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC传统名: (2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
• 别名: (2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

登记号

• MDL号: MFCD03192764
• PubChem SID: 164312704
• PubChem CID: 1084363

理论计算性质

• Acid pKa: 4.152051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.151464
• LogD (pH = 7.4): -3.8527713
• Log P: -0.7871339
• 摩尔折射率: 45.7923 cm^3
• 极化性: 17.045462 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): -1.069

产品相关信息

• 纯度: 95%