6,6-dimethyl-1-(propan-2-yl)piperazin-2-one

• ChemBase ID: 277080
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(C(=O)CNCC1(C)C)C(C)C
• Canonical SMILES: CC(N1C(=O)CNCC1(C)C)C
• InChI: InChI=1S/C9H18N2O/c1-7(2)11-8(12)5-10-6-9(11,3)4/h7,10H,5-6H2,1-4H3
• InChIKey: LNUPKYZXVGHSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-1-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-isopropyl-6,6-dimethylpiperazin-2-one
• Synonyms: 6,6-dimethyl-1-(propan-2-yl)piperazin-2-one

Database IDs

• MDL Number: MFCD14707878
• PubChem SID: 164332990
• PubChem CID: 54594482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6141372
• LogD (pH = 7.4): -0.051919956
• Log P: 0.22452408
• Molar Refractivity: 48.649 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.795

Product Information

• Purity: 95%