1-(4-hydroxyphenyl)pyrrolidin-2-one

• ChemBase ID: 250034
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C10H11NO2/c12-9-5-3-8(4-6-9)11-7-1-2-10(11)13/h3-6,12H,1-2,7H2
• InChIKey: KZDDUQHZILCAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)pyrrolidin-2-one
• Synonyms: 1-(4-hydroxyphenyl)pyrrolidin-2-one; 1-(4-hydroxyphenyl)-2-pyrrolidinone

Database IDs

• CAS Number: 7517-07-9
• MDL Number: MFCD00466561
• PubChem SID: 164305944
• PubChem CID: 785586

CALCULATED PROPERTIES

• Acid pKa: 9.41352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9984072
• LogD (pH = 7.4): 0.9942951
• Log P: 0.9984599
• Molar Refractivity: 48.9131 cm^3
• Polarizability: 18.767433 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.435

Product Information

• Purity: 95%