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

• ChemBase ID: 808100
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C1(=O)CNCCN1C(C)C
• Canonical SMILES: CC(N1CCNCC1=O)C
• InChI: InChI=1S/C7H14N2O/c1-6(2)9-4-3-8-5-7(9)10/h6,8H,3-5H2,1-2H3
• InChIKey: WAWBBMSQWUPYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59702-10-2

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

Product Information

• Purity: 98%