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

• ChemBase ID: 43462
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCC(=O)C
• Canonical SMILES: CC(=O)CCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C13H13NO3/c1-9(15)5-4-8-14-12(16)10-6-2-3-7-11(10)13(14)17/h2-3,6-7H,4-5,8H2,1H3
• InChIKey: DPATUMDQWSJANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxopentyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-oxopentyl)isoindole-1,3-dione
• Synonyms: 2-(4-Oxopentyl)-1H-isoindole-1,3(2H)-dione; 2-(4-Oxo-pentyl)-isoindole-1,3-dione; 2-(4-oxopentyl)-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• CAS Number: 3197-25-9
• MDL Number: MFCD06797717
• PubChem SID: 162048225
• PubChem CID: 236270

CALCULATED PROPERTIES

• Acid pKa: 19.503408
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2503818
• LogD (pH = 7.4): 1.2503818
• Log P: 1.2503818
• Molar Refractivity: 63.3016 cm^3
• Polarizability: 23.436123 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 75 °C; 74-75°C
• Hydrophobicity(logP): 1.574

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%