2-(2-methylphenoxy)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 272590
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(N1CCNCC1)COc1c(C)cccc1
• Canonical SMILES: O=C(N1CCNCC1)COc1ccccc1C
• InChI: InChI=1S/C13H18N2O2/c1-11-4-2-3-5-12(11)17-10-13(16)15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3
• InChIKey: WMWXCDQYAOXPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenoxy)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-methylphenoxy)-1-(piperazin-1-yl)ethanone
• Synonyms: 2-(2-methylphenoxy)-1-(piperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD04116567
• PubChem SID: 164328500
• PubChem CID: 2760451

CALCULATED PROPERTIES

• Acid pKa: 16.562792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3633264
• LogD (pH = 7.4): 0.3507072
• Log P: 0.9114604
• Molar Refractivity: 66.018 cm^3
• Polarizability: 25.824276 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.857

Product Information

• Purity: 95%