2-(4-bromo-3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 64786
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: C(=O)(CCN1C(=O)c2c(C1=O)cccc2)CBr
• Canonical SMILES: BrCC(=O)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H10BrNO3/c13-7-8(15)5-6-14-11(16)9-3-1-2-4-10(9)12(14)17/h1-4H,5-7H2
• InChIKey: PTPZBCHKQSHXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-bromo-3-oxobutyl)isoindole-1,3-dione
• Synonyms: 1-Bromo-4-N-phthalimido-2-butanone; 2-(4-Bromo-3-oxobutyl)-1H-isoindole-1,3(2H)-dione; N-(4-Bromo-3-oxobutyl)phthalimide; 2-(4-bromo-3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• CAS Number: 51132-00-4
• MDL Number: MFCD04124730
• PubChem SID: 162030525
• PubChem CID: 3759744

CALCULATED PROPERTIES

• Acid pKa: 17.449715
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6845597
• LogD (pH = 7.4): 1.6845597
• Log P: 1.6845597
• Molar Refractivity: 66.2833 cm^3
• Polarizability: 24.454464 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.53

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%