2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

• ChemBase ID: 307730
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)O)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C12H13NO3/c1-2-10(12(15)16)13-7-8-5-3-4-6-9(8)11(13)14/h3-6,10H,2,7H2,1H3,(H,15,16)
• InChIKey: KOISFQPSDTYGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: 2-(1-oxo-3H-isoindol-2-yl)butanoic acid
• Synonyms: 2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid

Database IDs

• CAS Number: 950252-65-0
• MDL Number: MFCD04353248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27144516
• LogD (pH = 7.4): -1.7393754
• Log P: 1.5917355
• Molar Refractivity: 58.5869 cm^3
• Polarizability: 22.176796 Å^3
• Polar Surface Area: 57.61 Å^2