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

• ChemBase ID: 71524
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: c1ccc(CC(C(=O)O)N2C(=O)c3c(C2=O)cccc3)cc1
• Canonical SMILES: OC(=O)C(N1C(=O)c2c(C1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)
• InChIKey: VAYRSTHMTWUHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
• Synonyms: 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid

Database IDs

• CAS Number: 38229-08-2
• MDL Number: MFCD00023056
• PubChem SID: 162037075
• PubChem CID: 227754

CALCULATED PROPERTIES

• Acid pKa: 3.3770394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5106596
• LogD (pH = 7.4): -0.7884325
• Log P: 2.620173
• Molar Refractivity: 79.409 cm^3
• Polarizability: 29.786175 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.828

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%