3-(2-hydroxyethyl)piperazin-2-one

• ChemBase ID: 143969
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: C1CNC(=O)C(N1)CCO
• Canonical SMILES: OCCC1NCCNC1=O
• InChI: InChI=1S/C6H12N2O2/c9-4-1-5-6(10)8-3-2-7-5/h5,7,9H,1-4H2,(H,8,10)
• InChIKey: BPSUTPWFOVDISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)piperazin-2-one
• IUPAC Traditional name: 3-(2-hydroxyethyl)piperazin-2-one
• Synonyms: 3-(2-Hydroxyethyl)piperazin-2-one; 3-(2-hydroxyethyl)piperazin-2-one

Database IDs

• CAS Number: 936940-62-4
• MDL Number: MFCD09035434
• PubChem SID: 162238186
• PubChem CID: 23008991

CALCULATED PROPERTIES

• Acid pKa: 14.268832
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2007227
• LogD (pH = 7.4): -1.9844215
• Log P: -1.8878727
• Molar Refractivity: 36.4309 cm^3
• Polarizability: 14.451455 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H12N2O2

DETAILS

Sigma Aldrich - CBR00279

Other Notes
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