2-(5-bromo-4-oxopentyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 43600
• Molecular Formular: C13H12BrNO3
• Molecular Mass: 310.14328
• Monoisotopic Mass: 309.00005525
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCC(=O)CBr
• Canonical SMILES: BrCC(=O)CCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C13H12BrNO3/c14-8-9(16)4-3-7-15-12(17)10-5-1-2-6-11(10)13(15)18/h1-2,5-6H,3-4,7-8H2
• InChIKey: PSKJVCNFAMZUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-4-oxopentyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(5-bromo-4-oxopentyl)isoindole-1,3-dione
• Synonyms: 2-(5-Bromo-4-oxopentyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• CAS Number: 41306-64-3
• MDL Number: MFCD12498693
• PubChem SID: 162048363
• PubChem CID: 13903293

CALCULATED PROPERTIES

• Acid pKa: 17.63307
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.973221
• LogD (pH = 7.4): 1.973221
• Log P: 1.973221
• Molar Refractivity: 71.0383 cm^3
• Polarizability: 26.259937 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%