(6R)-6-(hydroxymethyl)piperazin-2-one hydrochloride

• ChemBase ID: 235302
• Molecular Formular: C5H11ClN2O2
• Molecular Mass: 166.60604
• Monoisotopic Mass: 166.05090528
• SMILES: N1C(=O)CNC[C@@H]1CO.Cl
• Canonical SMILES: OC[C@H]1CNCC(=O)N1.Cl
• InChI: InChI=1S/C5H10N2O2.ClH/c8-3-4-1-6-2-5(9)7-4;/h4,6,8H,1-3H2,(H,7,9);1H/t4-;/m1./s1
• InChIKey: UXDMEZAJEXSQSV-PGMHMLKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-(hydroxymethyl)piperazin-2-one hydrochloride
• IUPAC Traditional name: (6R)-6-(hydroxymethyl)piperazin-2-one hydrochloride
• Synonyms: (6R)-6-(hydroxymethyl)piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD22056398
• PubChem SID: 164291212
• PubChem CID: 71755477

CALCULATED PROPERTIES

• Acid pKa: 12.460588
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.317923
• LogD (pH = 7.4): -2.1782222
• Log P: -2.1000216
• Molar Refractivity: 31.4904 cm^3
• Polarizability: 12.626756 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.3

Product Information

• Purity: 95%