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

• ChemBase ID: 268293
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: N1(C(=O)CC)CCNCC1.Cl
• Canonical SMILES: CCC(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-2-7(10)9-5-3-8-4-6-9;/h8H,2-6H2,1H3;1H
• InChIKey: XUUHSYFMUXFAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622074
• PubChem SID: 164324203
• PubChem CID: 13017829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.693224
• LogD (pH = 7.4): -0.9791702
• Log P: -0.4183287
• Molar Refractivity: 39.6416 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -0.298

Product Information

• Purity: 95%