1-phenylpiperazin-2-one hydrochloride

• ChemBase ID: 55140
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: C1CN(C(=O)CN1)c1ccccc1.Cl
• Canonical SMILES: O=C1CNCCN1c1ccccc1.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c13-10-8-11-6-7-12(10)9-4-2-1-3-5-9;/h1-5,11H,6-8H2;1H
• InChIKey: GIMLKUOVPYUIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpiperazin-2-one hydrochloride
• IUPAC Traditional name: 1-phenylpiperazin-2-one hydrochloride
• Synonyms: 1-Phenylpiperazin-2-one hydrochloride

Database IDs

• CAS Number: 90917-86-5
• MDL Number: MFCD09027321
• PubChem SID: 162059903
• PubChem CID: 17857210

CALCULATED PROPERTIES

• Acid pKa: 17.62745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8160672
• LogD (pH = 7.4): 0.3320251
• Log P: 0.41194785
• Molar Refractivity: 50.2022 cm^3
• Polarizability: 19.68641 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false