4-bromo-6-hydroxy-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 291855
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: Oc1cc2c(CNC2=O)c(Br)c1
• Canonical SMILES: Oc1cc(Br)c2c(c1)C(=O)NC2
• InChI: InChI=1S/C8H6BrNO2/c9-7-2-4(11)1-5-6(7)3-10-8(5)12/h1-2,11H,3H2,(H,10,12)
• InChIKey: BQPRSUFYMWPKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-hydroxy-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 4-bromo-6-hydroxy-2,3-dihydroisoindol-1-one
• Synonyms: 4-Bromo-6-hydroxyisoindolin-1-one

Database IDs

• CAS Number: 808127-76-6
• MDL Number: MFCD13177806
• PubChem SID: 180677386
• PubChem CID: 21907535

CALCULATED PROPERTIES

• Acid pKa: 8.123357
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2629514
• LogD (pH = 7.4): 1.189333
• Log P: 1.2639768
• Molar Refractivity: 48.1914 cm^3
• Polarizability: 17.857843 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%