2-methyl-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 238536
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: C(=O)(N1CCNCC1)C(C)C.Cl
• Canonical SMILES: CC(C(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-7(2)8(11)10-5-3-9-4-6-10;/h7,9H,3-6H2,1-2H3;1H
• InChIKey: XRNGUCURTKUYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-methyl-1-(piperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 1-isobutyrylpiperazine hydrochloride

Database IDs

• CAS Number: 71260-16-7
• MDL Number: MFCD07312077
• PubChem SID: 164294446
• PubChem CID: 16248995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1502247
• LogD (pH = 7.4): -0.43617338
• Log P: 0.12465757
• Molar Refractivity: 44.2161 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.011

Product Information

• Purity: 95%
• Salt Data: HCl