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

• ChemBase ID: 284217
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: N1(C(=O)CNCC1(C)C)C(C)C.Cl
• Canonical SMILES: CC(N1C(=O)CNCC1(C)C)C.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-7(2)11-8(12)5-10-6-9(11,3)4;/h7,10H,5-6H2,1-4H3;1H
• InChIKey: OYFWQLMAKVCVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502103
• PubChem SID: 180669748
• PubChem CID: 54595910

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: 205 - 207°C
• Hydrophobicity(logP): 1.795

Product Information

• Purity: 95%