1-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethan-1-one

• ChemBase ID: 271918
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1(cc(C(=O)C)ccc1O)CN1CCCC1
• Canonical SMILES: CC(=O)c1ccc(c(c1)CN1CCCC1)O
• InChI: InChI=1S/C13H17NO2/c1-10(15)11-4-5-13(16)12(8-11)9-14-6-2-3-7-14/h4-5,8,16H,2-3,6-7,9H2,1H3
• InChIKey: IIJUMKYUGLNQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
• Synonyms: 1-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD08445080
• PubChem SID: 164327828
• PubChem CID: 16228501

CALCULATED PROPERTIES

• Acid pKa: 6.6004996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.77646774
• LogD (pH = 7.4): 0.25316846
• Log P: 0.26387405
• Molar Refractivity: 64.5254 cm^3
• Polarizability: 24.666227 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%