2-(2,5-dimethylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 277041
• Molecular Formular: C15H23ClN2O2
• Molecular Mass: 298.80832
• Monoisotopic Mass: 298.14480567
• SMILES: C(=O)(N1CCNCC1)C(Oc1c(ccc(c1)C)C)C.Cl
• Canonical SMILES: CC(C(=O)N1CCNCC1)Oc1cc(C)ccc1C.Cl
• InChI: InChI=1S/C15H22N2O2.ClH/c1-11-4-5-12(2)14(10-11)19-13(3)15(18)17-8-6-16-7-9-17;/h4-5,10,13,16H,6-9H2,1-3H3;1H
• InChIKey: MKSUPSUFMWTPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-(2,5-dimethylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 2-(2,5-dimethylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD19686297
• PubChem SID: 164332951
• PubChem CID: 54594463

CALCULATED PROPERTIES

• Acid pKa: 17.26806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28112704
• LogD (pH = 7.4): 1.432904
• Log P: 1.993646
• Molar Refractivity: 75.5531 cm^3
• Polarizability: 29.429523 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%