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

• ChemBase ID: 269631
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1(c2cc(N)ccc2C)C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1c1cc(N)ccc1C
• InChI: InChI=1S/C11H12N2O2/c1-7-2-3-8(12)6-9(7)13-10(14)4-5-11(13)15/h2-3,6H,4-5,12H2,1H3
• InChIKey: LEACTTGAGLHMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09739245
• PubChem SID: 164325541
• PubChem CID: 16792439

CALCULATED PROPERTIES

• Acid pKa: 17.169897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5569632
• LogD (pH = 7.4): 0.5724572
• Log P: 0.57265836
• Molar Refractivity: 56.6973 cm^3
• Polarizability: 21.147148 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -1.165

Product Information

• Purity: 95%