4-(2-aminoacetyl)piperazin-2-one hydrochloride

• ChemBase ID: 48715
• Molecular Formular: C6H12ClN3O2
• Molecular Mass: 193.63138
• Monoisotopic Mass: 193.06180432
• SMILES: N1(C(=O)CN)CC(=O)NCC1.Cl
• Canonical SMILES: NCC(=O)N1CCNC(=O)C1.Cl
• InChI: InChI=1S/C6H11N3O2.ClH/c7-3-6(11)9-2-1-8-5(10)4-9;/h1-4,7H2,(H,8,10);1H
• InChIKey: GLZKOYZWNQWMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoacetyl)piperazin-2-one hydrochloride
• IUPAC Traditional name: 4-(2-aminoacetyl)piperazin-2-one hydrochloride
• Synonyms: 4-(2-Aminoacetyl)-2-piperazinone hydrochloride

Database IDs

• CAS Number: 1220017-06-0
• MDL Number: MFCD13561982
• PubChem SID: 162053478
• PubChem CID: 53409865

CALCULATED PROPERTIES

• Acid pKa: 14.139351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.0388427
• LogD (pH = 7.4): -3.3512564
• Log P: -2.7838743
• Molar Refractivity: 38.4535 cm^3
• Polarizability: 15.075755 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false