2-(2-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 277104
• Molecular Formular: C14H21ClN2O2
• Molecular Mass: 284.78174
• Monoisotopic Mass: 284.1291556
• SMILES: C(=O)(N1CCNCC1)C(Oc1c(C)cccc1)C.Cl
• Canonical SMILES: O=C(C(Oc1ccccc1C)C)N1CCNCC1.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c1-11-5-3-4-6-13(11)18-12(2)14(17)16-9-7-15-8-10-16;/h3-6,12,15H,7-10H2,1-2H3;1H
• InChIKey: UDHZMOADSAFRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-(2-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 2-(2-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD19686322
• PubChem SID: 164333014
• PubChem CID: 54594493

CALCULATED PROPERTIES

• Acid pKa: 17.268068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79454845
• LogD (pH = 7.4): 0.91948265
• Log P: 1.4802246
• Molar Refractivity: 70.5119 cm^3
• Polarizability: 27.665356 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.166

Product Information

• Purity: 95%