2-(3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 65246
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)C
• Canonical SMILES: CC(=O)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H11NO3/c1-8(14)6-7-13-11(15)9-4-2-3-5-10(9)12(13)16/h2-5H,6-7H2,1H3
• InChIKey: ONTXCMXICQNNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3-oxobutyl)isoindole-1,3-dione
• Synonyms: N-(3-Oxobutyl)phthalimide; 2-(3-Oxobut-1-yl)-1H-isoindole-1,3(2H)-dione; 2-(3-Oxobut-1-yl)isoindolin-1,3-dione; N-(3-Oxobut-1-yl)phthalimide; 2-(3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• CAS Number: 3783-77-5
• MDL Number: MFCD00458653
• PubChem SID: 162030985
• PubChem CID: 290728

CALCULATED PROPERTIES

• Acid pKa: 19.202875
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.96172065
• LogD (pH = 7.4): 0.96172065
• Log P: 0.96172065
• Molar Refractivity: 58.5466 cm^3
• Polarizability: 21.604328 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.277

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%