2-(aminooxy)-1-(4-phenylpiperazin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 42337
• Molecular Formular: C12H18ClN3O2
• Molecular Mass: 271.74322
• Monoisotopic Mass: 271.10875451
• SMILES: N1(C(=O)CON)CCN(CC1)c1ccccc1.Cl
• Canonical SMILES: NOCC(=O)N1CCN(CC1)c1ccccc1.Cl
• InChI: InChI=1S/C12H17N3O2.ClH/c13-17-10-12(16)15-8-6-14(7-9-15)11-4-2-1-3-5-11;/h1-5H,6-10,13H2;1H
• InChIKey: PWFDDLWYWJGXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminooxy)-1-(4-phenylpiperazin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(aminooxy)-1-(4-phenylpiperazin-1-yl)ethanone hydrochloride
• Synonyms: 2-(Aminooxy)-1-(4-phenylpiperazino)-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD01114500
• PubChem SID: 162047100
• PubChem CID: 18526039

CALCULATED PROPERTIES

• Acid pKa: 18.05001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4864258
• LogD (pH = 7.4): 0.49399996
• Log P: 0.49409696
• Molar Refractivity: 66.5798 cm^3
• Polarizability: 25.221323 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 188 °C; 184-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%