2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)butanoic acid

• ChemBase编号: 60050
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)C(C(=O)O)CC
• Canonical SMILES: CCC(n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-2-9(11(16)17)14-10(15)7-5-3-4-6-8(7)13-12(14)18/h3-6,9H,2H2,1H3,(H,13,18)(H,16,17)
• InChIKey: LAALKUNVPQKOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)butanoic acid
• IUPAC传统名: 2-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid
• 别名: 2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)butanoic acid; 2-(2,4-Dioxo-1,4-dihydroquinazolin-3(2H)-yl)-butanoic acid

登记号

• MDL号: MFCD07636870
• PubChem SID: 162025791
• PubChem CID: 13937482

理论计算性质

• Acid pKa: 3.339215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04431519
• LogD (pH = 7.4): -1.2276404
• Log P: 2.1898935
• 摩尔折射率: 63.7753 cm^3
• 极化性: 23.457502 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 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