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

• ChemBase ID: 248722
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: N1(C(=O)CNCC1)C(C)C.Cl
• Canonical SMILES: CC(N1CCNCC1=O)C.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-6(2)9-4-3-8-5-7(9)10;/h6,8H,3-5H2,1-2H3;1H
• InChIKey: HIFDYRWGLLLRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09701326
• PubChem SID: 164304632
• PubChem CID: 53407224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.027448
• LogD (pH = 7.4): -0.6333722
• Log P: -0.4726276
• Molar Refractivity: 39.592 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%