2-(4-acetamidophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 231272
• Molecular Formular: C17H12N2O5
• Molecular Mass: 324.28758
• Monoisotopic Mass: 324.07462149
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C17H12N2O5/c1-9(20)18-11-3-5-12(6-4-11)19-15(21)13-7-2-10(17(23)24)8-14(13)16(19)22/h2-8H,1H3,(H,18,20)(H,23,24)
• InChIKey: PSZQNXKRIHBZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetamidophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(4-Acetylamino-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Database IDs

• MDL Number: MFCD00192754
• PubChem SID: 164287182
• PubChem CID: 746883

CALCULATED PROPERTIES

• Acid pKa: 3.4905338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5304248
• LogD (pH = 7.4): -1.9078407
• Log P: 1.4703509
• Molar Refractivity: 86.1083 cm^3
• Polarizability: 31.374414 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 379 - 381°C
• Hydrophobicity(logP): 1.42

Product Information

• Purity: 95%