N-methyl-2-(piperazin-1-yl)acetamide dihydrochloride

• ChemBase ID: 55153
• Molecular Formular: C7H17Cl2N3O
• Molecular Mass: 230.13538
• Monoisotopic Mass: 229.07486754
• SMILES: C1N(CCNC1)CC(=O)NC.Cl.Cl
• Canonical SMILES: CNC(=O)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H15N3O.2ClH/c1-8-7(11)6-10-4-2-9-3-5-10;;/h9H,2-6H2,1H3,(H,8,11);2*1H
• InChIKey: PCAYBFINZCOBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(piperazin-1-yl)acetamide dihydrochloride
• IUPAC Traditional name: N-methyl-2-(piperazin-1-yl)acetamide dihydrochloride
• Synonyms: N-Methyl-2-piperazin-1-ylacetamide dihydrochloride

Database IDs

• CAS Number: 39890-41-0
• MDL Number: MFCD11099549
• PubChem SID: 162059916
• PubChem CID: 43810674

CALCULATED PROPERTIES

• Acid pKa: 16.051573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.483029
• LogD (pH = 7.4): -2.9803038
• Log P: -1.4510422
• Molar Refractivity: 43.547 cm^3
• Polarizability: 17.160337 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): -0.968

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%