2-(2-chloro-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxy)acetic acid

• ChemBase编号: 311557
• 分子式: C12H9ClN2O5
• 平均质量: 296.66326
• 单一同位素质量: 296.01999908
• SMILES: N1C(=O)N/C(=C/c2cc(c(OCC(=O)O)cc2)Cl)/C1=O
• Canonical SMILES: OC(=O)COc1ccc(cc1Cl)/C=C\1/NC(=O)NC1=O
• InChI: InChI=1S/C12H9ClN2O5/c13-7-3-6(1-2-9(7)20-5-10(16)17)4-8-11(18)15-12(19)14-8/h1-4H,5H2,(H,16,17)(H2,14,15,18,19)/b8-4+
• InChIKey: WRKCTXBIFSFVLI-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-chloro-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxyacetic acid
• 别名: {2-chloro-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy}acetic acid

登记号

• CAS号: 392696-01-4
• MDL号: MFCD03550165

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6507821
• LogD (pH = 7.4): -2.937246
• Log P: 0.60185945
• 摩尔折射率: 69.0801 cm^3
• 极化性: 26.198341 Å^3
• 极化表面积: 104.73 Å^2