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

• ChemBase ID: 38166
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C(C(CO)(C)C)N1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: OCC(CN1C(=O)c2c(C1=O)cccc2)(C)C
• InChI: InChI=1S/C13H15NO3/c1-13(2,8-15)7-14-11(16)9-5-3-4-6-10(9)12(14)17/h3-6,15H,7-8H2,1-2H3
• InChIKey: JGBKYGFUCFYSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 125404-24-2
• MDL Number: MFCD12028464
• PubChem SID: 161001473
• PubChem CID: 25220856

CALCULATED PROPERTIES

• Acid pKa: 15.086603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.258632
• LogD (pH = 7.4): 1.258632
• Log P: 1.258632
• Molar Refractivity: 64.1285 cm^3
• Polarizability: 23.977846 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false