3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoic acid

• ChemBase编号: 17545
• 分子式: C9H12N2O3
• 平均质量: 196.20318
• 单一同位素质量: 196.08479225
• SMILES: n1(c(cc(nc1=O)C)C)CCC(=O)O
• Canonical SMILES: Cc1cc(C)nc(=O)n1CCC(=O)O
• InChI: InChI=1S/C9H12N2O3/c1-6-5-7(2)11(9(14)10-6)4-3-8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
• InChIKey: YABWUHTZYHYWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoic acid
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid
• 别名: 3-(4,6-Dimethyl-2-oxo-2H-pyrimidin-1-yl)-propionic acid; 3-(4,6-Dimethyl-2-oxopyrimidin-1(2H)-yl)propanoic acid hydrochloride; 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoic acid

登记号

• CAS号: 764642-23-1
• MDL号: MFCD00457976; MFCD00449304
• PubChem SID: 160980852
• PubChem CID: 6484627

理论计算性质

• Acid pKa: 4.303831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4705557
• LogD (pH = 7.4): -3.2097957
• Log P: -0.24958652
• 摩尔折射率: 51.0551 cm^3
• 极化性: 18.866688 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.649

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• 成盐信息: HCl