7-bromo-6-hydroxy-5-methyl-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 65426
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: c12c(c(c(cc1CNC2=O)C)O)Br
• Canonical SMILES: O=C1NCc2c1c(Br)c(c(c2)C)O
• InChI: InChI=1S/C9H8BrNO2/c1-4-2-5-3-11-9(13)6(5)7(10)8(4)12/h2,12H,3H2,1H3,(H,11,13)
• InChIKey: FRSIBNMXFNLVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-6-hydroxy-5-methyl-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 7-bromo-6-hydroxy-5-methyl-2,3-dihydroisoindol-1-one
• Synonyms: 7-Bromo-6-hydroxy-5-methyl-2,3-dihydro-1H-isoindol-1-one

Database IDs

• MDL Number: MFCD21333208
• PubChem SID: 162031165
• PubChem CID: 66545212

CALCULATED PROPERTIES

• Acid pKa: 7.826528
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7753696
• LogD (pH = 7.4): 1.6403865
• Log P: 1.7773982
• Molar Refractivity: 53.2326 cm^3
• Polarizability: 19.596544 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 127 °C; 123-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%