4-(pyrrolidine-1-carbonyl)phenol

• ChemBase ID: 116162
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C(=O)(N1CCCC1)c1ccc(cc1)O
• Canonical SMILES: O=C(c1ccc(cc1)O)N1CCCC1
• InChI: InChI=1S/C11H13NO2/c13-10-5-3-9(4-6-10)11(14)12-7-1-2-8-12/h3-6,13H,1-2,7-8H2
• InChIKey: ZKLMYAVIKBNKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-carbonyl)phenol
• IUPAC Traditional name: 4-(pyrrolidine-1-carbonyl)phenol
• Synonyms: 4-(pyrrolidin-1-ylcarbonyl)phenol; 4-[(pyrrolidin-1-yl)carbonyl]phenol

Database IDs

• MDL Number: MFCD07633880
• PubChem SID: 162101169
• PubChem CID: 17363033

CALCULATED PROPERTIES

• Acid pKa: 8.46217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3729992
• LogD (pH = 7.4): 1.3376176
• Log P: 1.3734704
• Molar Refractivity: 54.4517 cm^3
• Polarizability: 20.403084 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Partition Coefficient: 1.626
• Hydrophobicity(logP): 1.115

Product Information

• Purity: 95%; 95+%