1-[(2-aminophenyl)methyl]pyrrolidine-2,5-dione

• ChemBase ID: 263885
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1(Cc2c(N)cccc2)C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1Cc1ccccc1N
• InChI: InChI=1S/C11H12N2O2/c12-9-4-2-1-3-8(9)7-13-10(14)5-6-11(13)15/h1-4H,5-7,12H2
• InChIKey: ROBVFLCRMIQYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminophenyl)methyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[(2-aminophenyl)methyl]pyrrolidine-2,5-dione
• Synonyms: 1-[(2-aminophenyl)methyl]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD09810947
• PubChem SID: 164319795
• PubChem CID: 319482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.121425174
• LogD (pH = 7.4): 0.12569693
• Log P: 0.12575167
• Molar Refractivity: 56.4911 cm^3
• Polarizability: 21.237059 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): -0.305

Product Information

• Purity: 95%