4-amino-2-benzyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 258726
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: N1(C(=O)c2c(C1=O)cccc2N)Cc1ccccc1
• Canonical SMILES: Nc1cccc2c1C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C15H12N2O2/c16-12-8-4-7-11-13(12)15(19)17(14(11)18)9-10-5-2-1-3-6-10/h1-8H,9,16H2
• InChIKey: BOEKGECXVFTDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-benzyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-amino-2-benzylisoindole-1,3-dione
• Synonyms: 4-amino-2-benzyl-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD01138451
• PubChem SID: 164314636
• PubChem CID: 7109240

CALCULATED PROPERTIES

• Acid pKa: 19.149223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.462582
• LogD (pH = 7.4): 2.4626455
• Log P: 2.4626462
• Molar Refractivity: 73.5245 cm^3
• Polarizability: 26.701645 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%