3-amino-5-methyl-1-phenylpyrrolidin-2-one

• ChemBase ID: 283107
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)C(CC1C)N)c1ccccc1
• Canonical SMILES: CC1CC(C(=O)N1c1ccccc1)N
• InChI: InChI=1S/C11H14N2O/c1-8-7-10(12)11(14)13(8)9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3
• InChIKey: XGXDBLPZUSKNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methyl-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 3-amino-5-methyl-1-phenylpyrrolidin-2-one
• Synonyms: 3-amino-5-methyl-1-phenylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD20441742
• PubChem SID: 180668638
• PubChem CID: 21118279

CALCULATED PROPERTIES

• Acid pKa: 17.64941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8840638
• LogD (pH = 7.4): -0.21481805
• Log P: 0.66785854
• Molar Refractivity: 54.4571 cm^3
• Polarizability: 21.529474 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.575

Product Information

• Purity: 95%