2-(3-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 277121
• Molecular Formular: C14H21ClN2O2
• Molecular Mass: 284.78174
• Monoisotopic Mass: 284.1291556
• SMILES: C(=O)(N1CCNCC1)C(Oc1cc(ccc1)C)C.Cl
• Canonical SMILES: Cc1cccc(c1)OC(C(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c1-11-4-3-5-13(10-11)18-12(2)14(17)16-8-6-15-7-9-16;/h3-5,10,12,15H,6-9H2,1-2H3;1H
• InChIKey: LOHGBVWETOYGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-(3-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 2-(3-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD19686330
• PubChem SID: 164333031
• PubChem CID: 54594503

CALCULATED PROPERTIES

• Acid pKa: 17.268541
• 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: 27.664501 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.166

Product Information

• Purity: 95%