4-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid

• ChemBase编号: 250989
• 分子式: C12H10N2O5
• 平均质量: 262.2182
• 单一同位素质量: 262.05897143
• SMILES: N1(C(=O)N(C(=O)C1=O)C)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1C(=O)N(C(=O)C1=O)C
• InChI: InChI=1S/C12H10N2O5/c1-13-9(15)10(16)14(12(13)19)6-7-2-4-8(5-3-7)11(17)18/h2-5H,6H2,1H3,(H,17,18)
• InChIKey: YBKZSQXAULGMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
• 别名: 4-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid

登记号

• MDL号: MFCD09040337
• PubChem SID: 164306899
• PubChem CID: 16226833

理论计算性质

• Acid pKa: 4.0651355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82132435
• LogD (pH = 7.4): -2.494796
• Log P: 0.62573075
• 摩尔折射率: 63.0878 cm^3
• 极化性: 23.79334 Å^3
• 极化表面积: 94.99 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): 0.66

产品相关信息

• 纯度: 95%