4-(4-hydroxyphenyl)pyrrolidin-2-one

• ChemBase ID: 116905
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1C(=O)CC(c2ccc(cc2)O)C1
• Canonical SMILES: O=C1NCC(C1)c1ccc(cc1)O
• InChI: InChI=1S/C10H11NO2/c12-9-3-1-7(2-4-9)8-5-10(13)11-6-8/h1-4,8,12H,5-6H2,(H,11,13)
• InChIKey: CILOYCYHUWAHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(4-hydroxyphenyl)pyrrolidin-2-one
• Synonyms: 4-(4-hydroxyphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD15526989
• PubChem SID: 162102121
• PubChem CID: 13763434

CALCULATED PROPERTIES

• Acid pKa: 9.500614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.615559
• LogD (pH = 7.4): 0.6121909
• Log P: 0.6156022
• Molar Refractivity: 48.8054 cm^3
• Polarizability: 18.778826 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.578

Product Information

• Purity: 95+%