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

• ChemBase ID: 254165
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C(=O)(N1CCNCC1)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCNCC1)C
• InChI: InChI=1S/C9H18N2O/c1-8(2)7-9(12)11-5-3-10-4-6-11/h8,10H,3-7H2,1-2H3
• InChIKey: OHUHHACSCXRQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884497-54-5
• MDL Number: MFCD02256024
• PubChem SID: 164310075
• PubChem CID: 3862879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9616358
• 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

• Hydrophobicity(logP): 0.63

Product Information

• Purity: 95%