5-bromo-2-tert-butyl-3-hydroxy-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 291567
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: O=C1N(C(C)(C)C)C(O)c2c1ccc(Br)c2
• Canonical SMILES: Brc1ccc2c(c1)C(O)N(C2=O)C(C)(C)C
• InChI: InChI=1S/C12H14BrNO2/c1-12(2,3)14-10(15)8-5-4-7(13)6-9(8)11(14)16/h4-6,11,16H,1-3H3
• InChIKey: VAUUWFDGCFIPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-tert-butyl-3-hydroxy-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-bromo-2-tert-butyl-3-hydroxy-3H-isoindol-1-one
• Synonyms: 5-Bromo-2-(tert-butyl)-3-hydroxyisoindolin-1-one

Database IDs

• CAS Number: 1245563-22-7
• MDL Number: MFCD17015788
• PubChem SID: 180677098
• PubChem CID: 53216926

CALCULATED PROPERTIES

• Acid pKa: 12.446237
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.480954
• LogD (pH = 7.4): 2.4809499
• Log P: 2.480954
• Molar Refractivity: 65.9427 cm^3
• Polarizability: 25.090572 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%