1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 228360
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CCc1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C17H13NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,21,22)
• InChIKey: ICDZUDIRGRAYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid
• Synonyms: 1,3-Dioxo-2-phenethyl-2,3-dihydro-1H-isoindole-5-carboxylic acid

Database IDs

• MDL Number: MFCD02905255
• PubChem SID: 164284270
• PubChem CID: 734300

CALCULATED PROPERTIES

• Acid pKa: 3.5479038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64224064
• LogD (pH = 7.4): -0.7727019
• Log P: 2.5878162
• Molar Refractivity: 80.8353 cm^3
• Polarizability: 29.75877 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 3.619

Product Information

• Purity: 95%