1-(2-hydroxyethyl)piperazin-2-one hydrochloride

• ChemBase ID: 284383
• Molecular Formular: C6H13ClN2O2
• Molecular Mass: 180.63262
• Monoisotopic Mass: 180.06655535
• SMILES: N1(C(=O)CNCC1)CCO.Cl
• Canonical SMILES: OCCN1CCNCC1=O.Cl
• InChI: InChI=1S/C6H12N2O2.ClH/c9-4-3-8-2-1-7-5-6(8)10;/h7,9H,1-5H2;1H
• InChIKey: CAWOQWUQEQXUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)piperazin-2-one hydrochloride
• IUPAC Traditional name: 1-(2-hydroxyethyl)piperazin-2-one hydrochloride
• Synonyms: 1-(2-hydroxyethyl)piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD20502137
• PubChem SID: 180669914
• PubChem CID: 54595961

CALCULATED PROPERTIES

• Acid pKa: 15.574118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4916825
• LogD (pH = 7.4): -2.0971007
• Log P: -1.9361126
• Molar Refractivity: 36.7169 cm^3
• Polarizability: 14.451455 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.504

Product Information

• Purity: 95%