3-methylpiperazin-2-one

• ChemBase ID: 16189
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C1(=O)NCCNC1C
• Canonical SMILES: CC1NCCNC1=O
• InChI: InChI=1S/C5H10N2O/c1-4-5(8)7-3-2-6-4/h4,6H,2-3H2,1H3,(H,7,8)
• InChIKey: BSPUWRUTIOUGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperazin-2-one
• IUPAC Traditional name: 3-methylpiperazin-2-one
• Synonyms: 3-methylpiperazin-2-one; 3-Methyl-2-piperazinone; 3-Methyl-2-oxo-piperazine; 3-Methyl-2-ketopiperazine; 3-甲基-2-氧代-哌嗪; 3-甲基-2-酮哌嗪

Database IDs

• CAS Number: 23936-11-0
• MDL Number: MFCD00154705
• PubChem SID: 160979496; 24890101
• PubChem CID: 5106600

CALCULATED PROPERTIES

• Acid pKa: 14.503621
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.565523
• LogD (pH = 7.4): -1.1006912
• Log P: -0.9009224
• Molar Refractivity: 30.0218 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): -0.279

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%; 96%; 98%
• Empirical Formula (Hill Notation): C5H10N2O

DETAILS

Sigma Aldrich - 95165

Packaging
1 g in poly tube