7-amino-4-bromo-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 815626
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: C1(=O)NCc2c1c(ccc2Br)N
• Canonical SMILES: O=C1NCc2c1c(N)ccc2Br
• InChI: InChI=1S/C8H7BrN2O/c9-5-1-2-6(10)7-4(5)3-11-8(7)12/h1-2H,3,10H2,(H,11,12)
• InChIKey: CZZMFBYDHNKOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-bromo-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 7-amino-4-bromo-2,3-dihydroisoindol-1-one
• Synonyms: 7-amino-4-bromoisoindolin-1-one

Database IDs

• CAS Number: 169045-01-6

CALCULATED PROPERTIES

• Acid pKa: 13.942945
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3884426
• LogD (pH = 7.4): 1.3886138
• Log P: 1.3886162
• Molar Refractivity: 50.9109 cm^3
• Polarizability: 18.333147 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%