3,3-dimethyl-1-(piperazin-1-yl)butan-2-one dihydrochloride

• ChemBase ID: 255517
• Molecular Formular: C10H22Cl2N2O
• Molecular Mass: 257.20048
• Monoisotopic Mass: 256.11091869
• SMILES: C(=O)(CN1CCNCC1)C(C)(C)C.Cl.Cl
• Canonical SMILES: O=C(C(C)(C)C)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H20N2O.2ClH/c1-10(2,3)9(13)8-12-6-4-11-5-7-12;;/h11H,4-8H2,1-3H3;2*1H
• InChIKey: LFJQCFOIZCTBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(piperazin-1-yl)butan-2-one dihydrochloride
• IUPAC Traditional name: 3,3-dimethyl-1-(piperazin-1-yl)butan-2-one dihydrochloride
• Synonyms: 3,3-dimethyl-1-piperazin-1-ylbutan-2-one dihydrochloride

Database IDs

• MDL Number: MFCD09971614
• PubChem SID: 164311427
• PubChem CID: 43810585

CALCULATED PROPERTIES

• Acid pKa: 18.52776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8416677
• LogD (pH = 7.4): -0.45751217
• Log P: 1.2613864
• Molar Refractivity: 54.0816 cm^3
• Polarizability: 21.546415 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 1.081

Product Information

• Purity: 95%