4-(2,4-dimethyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoic acid

• ChemBase编号: 259976
• 分子式: C11H11N3O4
• 平均质量: 249.22274
• 单一同位素质量: 249.07495585
• SMILES: n1(c(=O)n(n(c1=O)C)c1ccc(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C11H11N3O4/c1-12-10(17)13(2)14(11(12)18)8-5-3-7(4-6-8)9(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: LERHXZJWQQWJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoic acid
• IUPAC传统名: 4-(2,4-dimethyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoic acid
• 别名: 4-(2,4-dimethyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoic acid

登记号

• MDL号: MFCD12197349
• PubChem SID: 164315886
• PubChem CID: 45791471

理论计算性质

• Acid pKa: 4.058435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7348288
• LogD (pH = 7.4): -2.4059627
• Log P: 0.7186374
• 摩尔折射率: 61.5091 cm^3
• 极化性: 22.974123 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.513

产品相关信息

• 纯度: 95%