1-(piperazin-1-yl)prop-2-en-1-one hydrochloride

• ChemBase ID: 265949
• Molecular Formular: C7H13ClN2O
• Molecular Mass: 176.64392
• Monoisotopic Mass: 176.07164073
• SMILES: C(=O)(N1CCNCC1)C=C.Cl
• Canonical SMILES: C=CC(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C7H12N2O.ClH/c1-2-7(10)9-5-3-8-4-6-9;/h2,8H,1,3-6H2;1H
• InChIKey: ITTLUVJGCVKFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)prop-2-en-1-one hydrochloride
• IUPAC Traditional name: 1-(piperazin-1-yl)prop-2-en-1-one hydrochloride
• Synonyms: 1-(piperazin-1-yl)prop-2-en-1-one hydrochloride

Database IDs

• MDL Number: MFCD15209565
• PubChem SID: 164321859
• PubChem CID: 47002553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6366267
• LogD (pH = 7.4): -0.9227144
• Log P: -0.36257154
• Molar Refractivity: 39.6624 cm^3
• Polarizability: 15.3882 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.082

Product Information

• Purity: 80%