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

• ChemBase ID: 42353
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(N1Cc2c(C1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C17H15NO3/c19-16-14-9-5-4-8-13(14)11-18(16)15(17(20)21)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,20,21)
• InChIKey: FZEBPJBRDFXKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 96017-10-6
• MDL Number: MFCD00664644
• PubChem SID: 162047116
• PubChem CID: 2764374

CALCULATED PROPERTIES

• Acid pKa: 3.7319431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9575907
• LogD (pH = 7.4): -0.56678295
• Log P: 2.7255394
• Molar Refractivity: 78.6819 cm^3
• Polarizability: 29.898537 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214 °C; 212-214°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%