1-methylpiperazin-2-one

• ChemBase ID: 63932
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C1NCCN(C1=O)C
• Canonical SMILES: O=C1CNCCN1C
• InChI: InChI=1S/C5H10N2O/c1-7-3-2-6-4-5(7)8/h6H,2-4H2,1H3
• InChIKey: KJCIMSSFGUGTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperazin-2-one
• IUPAC Traditional name: 1-methylpiperazin-2-one
• Synonyms: 1-Methylpiperazin-2-one

Database IDs

• CAS Number: 59702-07-7
• MDL Number: MFCD00102572
• PubChem SID: 162029671
• PubChem CID: 4399042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8026
• LogD (pH = 7.4): -1.4073303
• Log P: -1.2460105
• Molar Refractivity: 30.4246 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%