6-methylpiperazin-2-one

• ChemBase ID: 808200
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C1(=O)CNCC(N1)C
• Canonical SMILES: CC1CNCC(=O)N1
• InChI: InChI=1S/C5H10N2O/c1-4-2-6-3-5(8)7-4/h4,6H,2-3H2,1H3,(H,7,8)
• InChIKey: ASFOHWKEKBODLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpiperazin-2-one
• IUPAC Traditional name: 6-methylpiperazin-2-one
• Synonyms: 6-METHYL-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 59701-83-6

CALCULATED PROPERTIES

• Acid pKa: 14.445425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7510507
• LogD (pH = 7.4): -1.2661219
• Log P: -1.0531117
• Molar Refractivity: 29.9467 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%