piperazin-2-one hydrochloride

• ChemBase ID: 263034
• Molecular Formular: C4H9ClN2O
• Molecular Mass: 136.58006
• Monoisotopic Mass: 136.0403406
• SMILES: C1(=O)NCCNC1.Cl
• Canonical SMILES: O=C1CNCCN1.Cl
• InChI: InChI=1S/C4H8N2O.ClH/c7-4-3-5-1-2-6-4;/h5H,1-3H2,(H,6,7);1H
• InChIKey: SFQSZZGLAJRHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperazin-2-one hydrochloride
• IUPAC Traditional name: piperazin-2-one hydrochloride
• Synonyms: piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD00718822
• PubChem SID: 164318944
• PubChem CID: 19094617

CALCULATED PROPERTIES

• Acid pKa: 14.432211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0406442
• LogD (pH = 7.4): -1.6357905
• Log P: -1.4696866
• Molar Refractivity: 25.5279 cm^3
• Polarizability: 10.127871 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -0.798

Product Information

• Purity: 95%