1-[(4-aminophenyl)methyl]pyrrolidine-2,5-dione

• ChemBase ID: 254791
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1(C(=O)CCC1=O)Cc1ccc(N)cc1
• Canonical SMILES: O=C1CCC(=O)N1Cc1ccc(cc1)N
• InChI: InChI=1S/C11H12N2O2/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(13)15/h1-4H,5-7,12H2
• InChIKey: NOQQYOLOKNTPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-aminophenyl)methyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[(4-aminophenyl)methyl]pyrrolidine-2,5-dione
• Synonyms: 1-(4-aminobenzyl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD09045105
• PubChem SID: 164310701
• PubChem CID: 16772778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10295895
• LogD (pH = 7.4): 0.12545708
• Log P: 0.12575167
• Molar Refractivity: 56.4911 cm^3
• Polarizability: 21.236778 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -0.255

Product Information

• Purity: 95%