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 ID: 167565
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 2-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]isoindole-1,3-dione
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 14.759894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7246107
• LogD (pH = 7.4): 1.7246368
• Log P: 1.7246372
• Molar Refractivity: 86.2787 cm^3
• Polarizability: 32.595837 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Pale Yellow Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D448895

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

REFERENCES

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