2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 59617
• Molecular Formular: C16H11NO4
• Molecular Mass: 281.26284
• Monoisotopic Mass: 281.06880784
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C16H11NO4/c18-14-12-7-6-11(16(20)21)8-13(12)15(19)17(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)
• InChIKey: KGHOAEZOEVGKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-Benzyl-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 67822-75-7
• MDL Number: MFCD00411831
• PubChem SID: 162064380
• PubChem CID: 748193

CALCULATED PROPERTIES

• Acid pKa: 3.5467014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35242146
• LogD (pH = 7.4): -1.0617502
• Log P: 2.2991552
• Molar Refractivity: 76.0803 cm^3
• Polarizability: 27.923714 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 3.29

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%