2-(4-amino-3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 25203
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC(=O)CN
• Canonical SMILES: NCC(=O)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H12N2O3/c13-7-8(15)5-6-14-11(16)9-3-1-2-4-10(9)12(14)17/h1-4H,5-7,13H2
• InChIKey: FXCLAQZFGSZHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-amino-3-oxobutyl)isoindole-1,3-dione
• Synonyms: 2-(4-Amino-3-oxobutyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD09971899
• PubChem SID: 160988510
• PubChem CID: 28307446

CALCULATED PROPERTIES

• Acid pKa: 16.951305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9580523
• LogD (pH = 7.4): -0.33447623
• Log P: 0.037590828
• Molar Refractivity: 61.9063 cm^3
• Polarizability: 23.1338 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false