2-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 273318
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(CO)(C)C
• Canonical SMILES: OCC(N1C(=O)c2c(C1=O)cccc2)(C)C
• InChI: InChI=1S/C12H13NO3/c1-12(2,7-14)13-10(15)8-5-3-4-6-9(8)11(13)16/h3-6,14H,7H2,1-2H3
• InChIKey: BVOZNWIHPNVREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(1-hydroxy-2-methylpropan-2-yl)isoindole-1,3-dione
• Synonyms: 2-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD01646565
• PubChem SID: 164329228
• PubChem CID: 827789

CALCULATED PROPERTIES

• Acid pKa: 14.751473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9241488
• LogD (pH = 7.4): 0.92414874
• Log P: 0.9241488
• Molar Refractivity: 59.5608 cm^3
• Polarizability: 22.144865 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%