4-amino-1-(4-phenoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 263662
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: N1(C(=O)CC(C1)N)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: NC1CN(C(=O)C1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C16H16N2O2/c17-12-10-16(19)18(11-12)13-6-8-15(9-7-13)20-14-4-2-1-3-5-14/h1-9,12H,10-11,17H2
• InChIKey: OIRCOVVOPYGRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12678737
• PubChem SID: 164319572
• PubChem CID: 43521039

CALCULATED PROPERTIES

• Acid pKa: 19.053108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1445547
• LogD (pH = 7.4): 0.12186469
• Log P: 1.7764344
• Molar Refractivity: 76.038 cm^3
• Polarizability: 30.01603 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 3.565

Product Information

• Purity: 95%