3-(propylamino)pyrrolidine-2,5-dione

• ChemBase ID: 266508
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1C(=O)C(CC1=O)NCCC
• Canonical SMILES: CCCNC1CC(=O)NC1=O
• InChI: InChI=1S/C7H12N2O2/c1-2-3-8-5-4-6(10)9-7(5)11/h5,8H,2-4H2,1H3,(H,9,10,11)
• InChIKey: ISCOKDCBGVPLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propylamino)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(propylamino)pyrrolidine-2,5-dione
• Synonyms: 3-(propylamino)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD02660304
• PubChem SID: 164322418
• PubChem CID: 15525571

CALCULATED PROPERTIES

• Acid pKa: 9.817586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4166024
• LogD (pH = 7.4): -1.8145747
• Log P: -0.8052377
• Molar Refractivity: 39.3243 cm^3
• Polarizability: 15.7404175 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.437

Product Information

• Purity: 95%