2-[(3-aminophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 800994
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1ccc2C(=O)N(C(=O)c2c1)Cc1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H12N2O2/c16-11-5-3-4-10(8-11)9-17-14(18)12-6-1-2-7-13(12)15(17)19/h1-8H,9,16H2
• InChIKey: FOBVDBSEYFIUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(3-aminophenyl)methyl]isoindole-1,3-dione
• Synonyms: 2-(3-Amino-benzyl)-isoindole-1,3-dione

Database IDs

• CAS Number: 77147-14-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7991863
• LogD (pH = 7.4): 1.8124741
• Log P: 1.8126463
• Molar Refractivity: 73.5245 cm^3
• Polarizability: 26.700079 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%