3-phenoxy-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 266758
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C(=O)(N1CCNCC1)CCOc1ccccc1.Cl
• Canonical SMILES: O=C(N1CCNCC1)CCOc1ccccc1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c16-13(15-9-7-14-8-10-15)6-11-17-12-4-2-1-3-5-12;/h1-5,14H,6-11H2;1H
• InChIKey: UCRRWSQZSNYFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444050
• PubChem SID: 164322668
• PubChem CID: 44890712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6398424
• LogD (pH = 7.4): 0.07421104
• Log P: 0.6350517
• Molar Refractivity: 65.6762 cm^3
• Polarizability: 25.900787 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.635

Product Information

• Purity: 95%