2-hydroxy-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 265155
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: N1(C(=O)CO)CCNCC1
• Canonical SMILES: OCC(=O)N1CCNCC1
• InChI: InChI=1S/C6H12N2O2/c9-5-6(10)8-3-1-7-2-4-8/h7,9H,1-5H2
• InChIKey: YKZWLZLFBNIZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(piperazin-1-yl)ethanone
• Synonyms: 2-hydroxy-1-(piperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11106307
• PubChem SID: 164321065
• PubChem CID: 18506884

CALCULATED PROPERTIES

• Acid pKa: 13.632114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2109
• LogD (pH = 7.4): -2.4968662
• Log P: -1.9361126
• Molar Refractivity: 36.7169 cm^3
• Polarizability: 14.451455 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): -0.613

Product Information

• Purity: 95%