3-[(4-aminophenyl)methyl]pyrrolidine-2,5-dione

• ChemBase ID: 277890
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1C(=O)C(CC1=O)Cc1ccc(N)cc1
• Canonical SMILES: O=C1NC(=O)CC1Cc1ccc(cc1)N
• InChI: InChI=1S/C11H12N2O2/c12-9-3-1-7(2-4-9)5-8-6-10(14)13-11(8)15/h1-4,8H,5-6,12H2,(H,13,14,15)
• InChIKey: IRBLPZOXJHHXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)methyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[(4-aminophenyl)methyl]pyrrolidine-2,5-dione
• Synonyms: 3-[(4-aminophenyl)methyl]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD19982445
• PubChem SID: 164333800
• PubChem CID: 53613696

CALCULATED PROPERTIES

• Acid pKa: 10.156922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27413055
• LogD (pH = 7.4): 0.2978891
• Log P: 0.2989614
• Molar Refractivity: 56.2523 cm^3
• Polarizability: 21.23893 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -0.312

Product Information

• Purity: 95%