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

• ChemBase编号: 118696
• 分子式: C10H14N2O3
• 平均质量: 210.22976
• 单一同位素质量: 210.10044232
• SMILES: c1(=O)n(c(cc(n1)C)C)CCCC(=O)O
• Canonical SMILES: Cc1cc(C)nc(=O)n1CCCC(=O)O
• InChI: InChI=1S/C10H14N2O3/c1-7-6-8(2)12(10(15)11-7)5-3-4-9(13)14/h6H,3-5H2,1-2H3,(H,13,14)
• InChIKey: ATBKGKHNCSKZBQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08541877
• PubChem SID: 162102972
• PubChem CID: 6498495

理论计算性质

• Acid pKa: 4.4074535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0856498
• LogD (pH = 7.4): -2.8431818
• Log P: 0.039074685
• 摩尔折射率: 55.8101 cm^3
• 极化性: 20.691603 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.0030

产品相关信息

• 纯度: 95+%
• 成盐信息: HCl