1-(oxane-4-carbonyl)piperazine hydrochloride

• ChemBase ID: 276043
• Molecular Formular: C10H19ClN2O2
• Molecular Mass: 234.72306
• Monoisotopic Mass: 234.11350554
• SMILES: C(=O)(N1CCNCC1)C1CCOCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)C1CCOCC1.Cl
• InChI: InChI=1S/C10H18N2O2.ClH/c13-10(9-1-7-14-8-2-9)12-5-3-11-4-6-12;/h9,11H,1-8H2;1H
• InChIKey: ZSZUDIHOLUUGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-4-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(oxane-4-carbonyl)piperazine hydrochloride
• Synonyms: 1-[(oxan-4-yl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD18917429
• PubChem SID: 164331953
• PubChem CID: 54593986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.972741
• LogD (pH = 7.4): -1.2586895
• Log P: -0.69785875
• Molar Refractivity: 53.7654 cm^3
• Polarizability: 21.132917 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): -1.195

Product Information

• Purity: 95%