4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid

• ChemBase编号: 311682
• 分子式: C11H8N2O5
• 平均质量: 248.19162
• 单一同位素质量: 248.04332137
• SMILES: C1(=O)N(C(=O)CC(=O)N1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CC(=O)N(C(=O)N1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H8N2O5/c14-8-5-9(15)13(11(18)12-8)7-3-1-6(2-4-7)10(16)17/h1-4H,5H2,(H,16,17)(H,12,14,18)
• InChIKey: SKYMCNSGBAFSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid
• IUPAC传统名: 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid
• 别名: 4-(2,4,6-trioxotetrahydropyrimidin-1(2H)-yl)benzoic acid

登记号

• CAS号: 54185-33-0
• MDL号: MFCD00845866

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1134398
• LogD (pH = 7.4): -5.986187
• Log P: 0.26817432
• 摩尔折射率: 57.9053 cm^3
• 极化性: 21.965338 Å^3
• 极化表面积: 103.78 Å^2