4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid

• ChemBase编号: 71526
• 分子式: C14H11Cl4NO4
• 平均质量: 399.05344
• 单一同位素质量: 396.94421856
• SMILES: c1(c(c(c(c2c1C(=O)N(C2=O)C(CC(C)C)C(=O)O)Cl)Cl)Cl)Cl
• Canonical SMILES: CC(CC(N1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl)C(=O)O)C
• InChI: InChI=1S/C14H11Cl4NO4/c1-4(2)3-5(14(22)23)19-12(20)6-7(13(19)21)9(16)11(18)10(17)8(6)15/h4-5H,3H2,1-2H3,(H,22,23)
• InChIKey: BHFNZHRVWJEXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid
• IUPAC传统名: 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoic acid
• 别名: 4-Methyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)pentanoic acid

登记号

• PubChem SID: 162103663
• PubChem CID: 2901829

理论计算性质

• Acid pKa: 2.799904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9931633
• LogD (pH = 7.4): 1.1400831
• Log P: 4.6341357
• 摩尔折射率: 87.6828 cm^3
• 极化性: 33.718975 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT