2-(piperazin-1-yl)acetamide hydrochloride

• ChemBase ID: 252121
• Molecular Formular: C6H14ClN3O
• Molecular Mass: 179.64786
• Monoisotopic Mass: 179.08253976
• SMILES: N1(CC(=O)N)CCNCC1.Cl
• Canonical SMILES: NC(=O)CN1CCNCC1.Cl
• InChI: InChI=1S/C6H13N3O.ClH/c7-6(10)5-9-3-1-8-2-4-9;/h8H,1-5H2,(H2,7,10);1H
• InChIKey: KTBABNVBLOAENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)acetamide hydrochloride
• Synonyms: 2-piperazin-1-ylacetamide hydrochloride

Database IDs

• CAS Number: 55829-43-1
• MDL Number: MFCD06801211
• PubChem SID: 164308031
• PubChem CID: 16294104

CALCULATED PROPERTIES

• Acid pKa: 16.428772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.7045565
• LogD (pH = 7.4): -3.2021475
• Log P: -1.6747181
• Molar Refractivity: 38.6503 cm^3
• Polarizability: 15.323374 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): -1.234

Product Information

• Purity: 95%
• Salt Data: HCl