5-(2-methylpropyl)piperazin-2-one

• ChemBase ID: 808173
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C1(=O)CNC(CN1)CC(C)C
• Canonical SMILES: CC(CC1NCC(=O)NC1)C
• InChI: InChI=1S/C8H16N2O/c1-6(2)3-7-4-10-8(11)5-9-7/h6-7,9H,3-5H2,1-2H3,(H,10,11)
• InChIKey: AFBPLPMOIDXYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: 5-(2-methylpropyl)piperazin-2-one
• Synonyms: 5-ISOBUTYL-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 907973-09-5

CALCULATED PROPERTIES

• Acid pKa: 14.770436
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6049728
• LogD (pH = 7.4): -0.059573747
• Log P: 0.20099853
• Molar Refractivity: 43.6203 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%