1-(3-amino-4-methylphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 269034
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1(c2cc(c(cc2)C)N)C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1c1ccc(c(c1)N)C
• InChI: InChI=1S/C11H12N2O2/c1-7-2-3-8(6-9(7)12)13-10(14)4-5-11(13)15/h2-3,6H,4-5,12H2,1H3
• InChIKey: LJGAWYAEPRDRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-methylphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(3-amino-4-methylphenyl)pyrrolidine-2,5-dione
• Synonyms: 1-(3-amino-4-methylphenyl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD09929102
• PubChem SID: 164324944
• PubChem CID: 17607930

CALCULATED PROPERTIES

• Acid pKa: 17.175251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56887764
• LogD (pH = 7.4): 0.57261056
• Log P: 0.57265836
• Molar Refractivity: 56.6973 cm^3
• Polarizability: 21.147007 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.815

Product Information

• Purity: 95%