3-ethylpiperazin-2-one

• ChemBase ID: 18349
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1(=O)NCCNC1CC
• Canonical SMILES: CCC1NCCNC1=O
• InChI: InChI=1S/C6H12N2O/c1-2-5-6(9)8-4-3-7-5/h5,7H,2-4H2,1H3,(H,8,9)
• InChIKey: BAOOEQIOVFBREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpiperazin-2-one
• IUPAC Traditional name: 3-ethylpiperazin-2-one
• Synonyms: 3-ethylpiperazin-2-one; 3-Ethyl-piperazin-2-one

Database IDs

• CAS Number: 90485-52-2
• MDL Number: MFCD05666715
• PubChem SID: 160981656
• PubChem CID: 4712457

CALCULATED PROPERTIES

• Acid pKa: 14.5928135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1718576
• LogD (pH = 7.4): -0.6330891
• Log P: -0.37840003
• Molar Refractivity: 34.5458 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.25

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%