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

• ChemBase ID: 267060
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(N1CCNCC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(N1CCNCC1)Cc1ccccc1C
• InChI: InChI=1S/C13H18N2O/c1-11-4-2-3-5-12(11)10-13(16)15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3
• InChIKey: ZUCXMPGZBRDSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09812699
• PubChem SID: 164322970
• PubChem CID: 18070977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0459843
• LogD (pH = 7.4): 0.66806674
• Log P: 1.2288966
• Molar Refractivity: 64.7778 cm^3
• Polarizability: 25.150038 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.68

Product Information

• Purity: 95%