3-amino-1-phenylpyrrolidin-2-one

• ChemBase ID: 272789
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(C(=O)C(CC1)N)c1ccccc1
• Canonical SMILES: NC1CCN(C1=O)c1ccccc1
• InChI: InChI=1S/C10H12N2O/c11-9-6-7-12(10(9)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2
• InChIKey: CLKQZOVQZNETMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-phenylpyrrolidin-2-one
• Synonyms: 3-amino-1-phenylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD14689622
• PubChem SID: 164328699
• PubChem CID: 3048221

CALCULATED PROPERTIES

• Acid pKa: 17.765566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3062325
• LogD (pH = 7.4): -0.63865095
• Log P: 0.2512835
• Molar Refractivity: 50.0383 cm^3
• Polarizability: 19.686436 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.056

Product Information

• Purity: 95%