2-(dimethylamino)-1-(piperazin-1-yl)ethan-1-one dihydrochloride

• ChemBase ID: 255113
• Molecular Formular: C8H19Cl2N3O
• Molecular Mass: 244.16196
• Monoisotopic Mass: 243.0905176
• SMILES: C(=O)(N1CCNCC1)CN(C)C.Cl.Cl
• Canonical SMILES: CN(CC(=O)N1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C8H17N3O.2ClH/c1-10(2)7-8(12)11-5-3-9-4-6-11;;/h9H,3-7H2,1-2H3;2*1H
• InChIKey: RGMPEYBWSMUGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-(piperazin-1-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 2-(dimethylamino)-1-(piperazin-1-yl)ethanone dihydrochloride
• Synonyms: N,N-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD09971434
• PubChem SID: 164311023
• PubChem CID: 42940664

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.492208
• LogD (pH = 7.4): -2.1414554
• Log P: -1.2273661
• Molar Refractivity: 48.4437 cm^3
• Polarizability: 18.999018 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): -0.122

Product Information

• Purity: 95%