2-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methoxy]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 167565
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)OCC1=CC(N(C1(C)C)O)(C)C
• Canonical SMILES: ON1C(C)(C)C=C(C1(C)C)CON1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H20N2O4/c1-16(2)9-11(17(3,4)19(16)22)10-23-18-14(20)12-7-5-6-8-13(12)15(18)21/h5-9,22H,10H2,1-4H3
• InChIKey: HOSVHQDZEWIZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methoxy]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]isoindole-1,3-dione
• 别名: 3-[[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)oxy]methyl]-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy

登记号

• CAS号: 1214132-79-2
• PubChem SID: 162261698
• PubChem CID: 71316152

理论计算性质

• Acid pKa: 14.759894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7246107
• LogD (pH = 7.4): 1.7246368
• Log P: 1.7246372
• 摩尔折射率: 86.2787 cm^3
• 极化性: 32.595837 Å^3
• 极化表面积: 70.08 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

• 溶解度: Dimethyl Sulfoxide
• 外观: Pale Yellow Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D448895

Used in the synthesis of HO-4120 (H456400).

参考文献

• Flessner, M. et al.: P Natl. Acad. Sci. USA 107, 5693 (2010)