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

• ChemBase ID: 800785
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: C1(=O)N(C(c2c1ccc(c2)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: O=C1c2ccc(cc2C(N1C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C16H23NO2/c1-15(2,3)10-7-8-11-12(9-10)14(19)17(13(11)18)16(4,5)6/h7-9,14,19H,1-6H3
• InChIKey: XXJDOLBZILYIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.511353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2572575
• LogD (pH = 7.4): 3.2572541
• Log P: 3.2572575
• Molar Refractivity: 76.9858 cm^3
• Polarizability: 29.533693 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%