2-[2-(4-bromophenyl)-5,8-dioxaspiro[3.4]octan-2-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 65829
• Molecular Formular: C20H16BrNO4
• Molecular Mass: 414.24934
• Monoisotopic Mass: 413.02627
• SMILES: c1c(ccc(c1)C1(N2C(=O)c3c(C2=O)cccc3)CC2(C1)OCCO2)Br
• Canonical SMILES: O=C1N(C(=O)c2c1cccc2)C1(CC2(C1)OCCO2)c1ccc(cc1)Br
• InChI: InChI=1S/C20H16BrNO4/c21-14-7-5-13(6-8-14)19(11-20(12-19)25-9-10-26-20)22-17(23)15-3-1-2-4-16(15)18(22)24/h1-8H,9-12H2
• InChIKey: SRQOEALLKYZTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-bromophenyl)-5,8-dioxaspiro[3.4]octan-2-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(4-bromophenyl)-5,8-dioxaspiro[3.4]octan-2-yl]isoindole-1,3-dione
• Synonyms: 2-(2-(4-Bromophenyl)-5,8-dioxaspiro-[3.4]octan-2-yl)isoindoline-1,3-dione

Database IDs

• CAS Number: 1199556-86-9
• MDL Number: MFCD21648239
• PubChem SID: 162031568
• PubChem CID: 58216606

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.057651
• LogD (pH = 7.4): 4.057651
• Log P: 4.057651
• Molar Refractivity: 97.9045 cm^3
• Polarizability: 37.54806 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%