piperazin-2-one

• ChemBase ID: 14880
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• SMILES: C1(=O)CNCCN1
• Canonical SMILES: O=C1CNCCN1
• InChI: InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)
• InChIKey: IWELDVXSEVIIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperazin-2-one
• IUPAC Traditional name: piperazin-2-one
• Synonyms: Piperazin-2-one; 2-Oxopiperazine; 2-Oxopiperazine; Tetrahydro-2(1H)-pyrazinone; 2-Ketopiperazine; 3-Oxopiperazine; Oxopiperazine; Piperazin-2-one; Piperazine-2-one; NSC 27441; 2-Piperazinone; 2-Piperazinone; 2-哌嗪酮; 哌嗪-2-酮

Database IDs

• CAS Number: 298705-64-3; 5625-67-2
• MDL Number: MFCD01318687
• PubChem SID: 24883105; 160978187
• PubChem CID: 231360

CALCULATED PROPERTIES

• Acid pKa: 14.432211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0406442
• LogD (pH = 7.4): -1.6357905
• Log P: -1.4696866
• Molar Refractivity: 25.5279 cm^3
• Polarizability: 10.127871 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid
• Melting Point: 129-134°C; 132-135°C; 135-137°C; 136-140 °C(lit.)
• Partition Coefficient: -1.326

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: CORROSIVE; Corrosive/Hygroscopic; Hygroscopic
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38-43
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H317-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H8N2O

DETAILS

Sigma Aldrich - 641065

Packaging
1, 5 g in glass bottle