3-methyl-1-(piperazin-1-yl)butan-1-one hydrochloride

• ChemBase ID: 259426
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(N1CCNCC1)CC(C)C.Cl
• Canonical SMILES: CC(CC(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-8(2)7-9(12)11-5-3-10-4-6-11;/h8,10H,3-7H2,1-2H3;1H
• InChIKey: CUGWFMCPBHZJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(piperazin-1-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 3-methyl-1-(piperazin-1-yl)butan-1-one hydrochloride
• Synonyms: 3-methyl-1-(piperazin-1-yl)butan-1-one hydrochloride

Database IDs

• MDL Number: MFCD11858045
• PubChem SID: 164315336
• PubChem CID: 45791423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.961636
• LogD (pH = 7.4): -0.24758226
• Log P: 0.31325907
• Molar Refractivity: 48.7912 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.63

Product Information

• Purity: 95%