2-(2-bromoethoxy)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 162868
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: N1(OCCBr)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: BrCCON1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H8BrNO3/c11-5-6-15-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2
• InChIKey: OCWDBKQNNKCYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethoxy)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-bromoethoxy)isoindole-1,3-dione
• Synonyms: 2-(2-Bromoethoxy)-1H-isoindole-1,3(2H)-dione; N-(2-Bromoethoxy)phthalimide

Database IDs

• CAS Number: 5181-35-1
• PubChem SID: 162257003
• PubChem CID: 199875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9181871
• LogD (pH = 7.4): 1.9181871
• Log P: 1.9181871
• Molar Refractivity: 57.8885 cm^3
• Polarizability: 21.440153 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B684215

Reagent used in Phthalimidooxy alylation.

REFERENCES

• Yoda, R., et al.: Chem. Pharm. Bull., 42, 686 (1994)
• Kim, M., et al.: Bioorg. Med. Chem. Lett., 6, 2077 (1994)