3-(4-aminophenyl)pyrrolidine-2,5-dione

• ChemBase ID: 816229
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N1C(=O)C(CC1=O)c1ccc(cc1)N
• Canonical SMILES: O=C1NC(=O)CC1c1ccc(cc1)N
• InChI: InChI=1S/C10H10N2O2/c11-7-3-1-6(2-4-7)8-5-9(13)12-10(8)14/h1-4,8H,5,11H2,(H,12,13,14)
• InChIKey: AFLGSUFOCCZEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(4-aminophenyl)pyrrolidine-2,5-dione
• Synonyms: 3-(4-AMINO-PHENYL)-PYRROLIDINE-2,5-DIONE

Database IDs

• CAS Number: 32856-49-8

CALCULATED PROPERTIES

• Acid pKa: 9.810458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16768423
• LogD (pH = 7.4): -0.14755732
• Log P: -0.14560726
• Molar Refractivity: 51.6513 cm^3
• Polarizability: 19.402084 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%