1-(2,5-diethylpiperazin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 283049
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: N1(C(=O)C)CC(NCC1CC)CC.Cl
• Canonical SMILES: CCC1NCC(N(C1)C(=O)C)CC.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-4-9-7-12(8(3)13)10(5-2)6-11-9;/h9-11H,4-7H2,1-3H3;1H
• InChIKey: OVLLSDVZDOOTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-diethylpiperazin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(2,5-diethylpiperazin-1-yl)ethanone hydrochloride
• Synonyms: 1-(2,5-diethylpiperazin-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD21602452
• PubChem SID: 180668580
• PubChem CID: 73994615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8204106
• LogD (pH = 7.4): -0.09028861
• Log P: 0.7593303
• Molar Refractivity: 52.9003 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%