2-amino-1-(4-ethylpiperazin-1-yl)ethan-1-one dihydrochloride

• ChemBase ID: 257858
• Molecular Formular: C8H19Cl2N3O
• Molecular Mass: 244.16196
• Monoisotopic Mass: 243.0905176
• SMILES: N1(C(=O)CN)CCN(CC1)CC.Cl.Cl
• Canonical SMILES: CCN1CCN(CC1)C(=O)CN.Cl.Cl
• InChI: InChI=1S/C8H17N3O.2ClH/c1-2-10-3-5-11(6-4-10)8(12)7-9;;/h2-7,9H2,1H3;2*1H
• InChIKey: CJEQVRDUUREWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-ethylpiperazin-1-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 2-amino-1-(4-ethylpiperazin-1-yl)ethanone dihydrochloride
• Synonyms: 2-(4-ethylpiperazin-1-yl)-2-oxoethanamine dihydrochloride

Database IDs

• MDL Number: MFCD11505559
• PubChem SID: 164313768
• PubChem CID: 42948601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.2697263
• LogD (pH = 7.4): -2.2635293
• Log P: -1.3031385
• Molar Refractivity: 48.4177 cm^3
• Polarizability: 18.999018 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.035

Product Information

• Purity: 95%