3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-5-yl)propanoic acid hydrochloride

• ChemBase编号: 240479
• 分子式: C9H13ClN2O3
• 平均质量: 232.66412
• 单一同位素质量: 232.06146997
• SMILES: c1(c([nH]c(=O)nc1C)C)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCc1c(C)nc(=O)[nH]c1C.Cl
• InChI: InChI=1S/C9H12N2O3.ClH/c1-5-7(3-4-8(12)13)6(2)11-9(14)10-5;/h3-4H2,1-2H3,(H,12,13)(H,10,11,14);1H
• InChIKey: JDJJNJARYBJUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-5-yl)propanoic acid hydrochloride
• IUPAC传统名: 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid hydrochloride
• 别名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-5-yl)propanoic acid hydrochloride

登记号

• MDL号: MFCD22392153
• PubChem SID: 164296389
• PubChem CID: 71756564

理论计算性质

• Acid pKa: 4.317423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.432073
• LogD (pH = 7.4): -3.174213
• Log P: -0.22381258
• 摩尔折射率: 50.5989 cm^3
• 极化性: 18.866688 Å^3
• 极化表面积: 78.76 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

• 疏水性(logP): -0.96

产品相关信息

• 纯度: 95%