3-amino-1-(4-methylphenyl)pyrrolidin-2-one

• ChemBase ID: 279237
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)C(CC1)N)c1ccc(cc1)C
• Canonical SMILES: NC1CCN(C1=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H14N2O/c1-8-2-4-9(5-3-8)13-7-6-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3
• InChIKey: DDDBJBMOAQKYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-methylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-(4-methylphenyl)pyrrolidin-2-one
• Synonyms: 3-amino-1-(4-methylphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD14689662
• PubChem SID: 164335147
• PubChem CID: 21935609

CALCULATED PROPERTIES

• Acid pKa: 17.768703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7928112
• LogD (pH = 7.4): -0.12522955
• Log P: 0.7647049
• Molar Refractivity: 55.0795 cm^3
• Polarizability: 21.45115 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%