1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 71025
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N1(CCNCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCNCC1
• InChI: InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
• InChIKey: PKDPUENCROCRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(piperazin-1-yl)ethanone
• Synonyms: 1-Acetylpiperazine; 1-Acetylpiperazine; 1-(piperazin-1-yl)ethanone; N-Acetyl piperazine; 1-(piperazin-1-yl)ethan-1-one; 1-(Piperazin-1-yl)ethan-1-one; 1-乙酰哌嗪; 1-乙酰基哌嗪

Database IDs

• CAS Number: 13889-98-0
• EC Number: 237-659-0
• MDL Number: MFCD00058676
• Beilstein Number: 112220
• PubChem SID: 24862084; 162036731
• PubChem CID: 83795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3937724
• LogD (pH = 7.4): -1.6797165
• Log P: -1.1188645
• Molar Refractivity: 35.0147 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34°C; 31-34 °C(lit.); 31-34°C; 32 - 34°C
• Boiling Point: 127-130°C/8mm; 127-130°C/8mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Hydrophobicity(logP): -0.827

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 95.0; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H12N2O

DETAILS

Sigma Aldrich - 359513

包装
5, 25 g in glass bottle