1-(3-hydroxyphenyl)pyrrolidin-2-one

• ChemBase ID: 57641
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1cc(cc(c1)N1C(=O)CCC1)O
• Canonical SMILES: Oc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C10H11NO2/c12-9-4-1-3-8(7-9)11-6-2-5-10(11)13/h1,3-4,7,12H,2,5-6H2
• InChIKey: YZVOLCQVEKXPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-hydroxyphenyl)pyrrolidin-2-one
• Synonyms: 1-(3-Hydroxyphenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 58212-15-0
• MDL Number: MFCD00219327
• PubChem SID: 162062404
• PubChem CID: 736761

CALCULATED PROPERTIES

• Acid pKa: 9.212285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9983762
• LogD (pH = 7.4): 0.99186045
• Log P: 0.9984599
• Molar Refractivity: 48.9131 cm^3
• Polarizability: 18.768234 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.435

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%