1-[4-(piperazin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 73891
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(c2ccc(cc2)C(=O)C)CCNCC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C12H16N2O/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
• InChIKey: KPXVKKBJROCIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(piperazin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(piperazin-1-yl)phenyl]ethanone
• Synonyms: 4′-Piperazinoacetophenone; 4'-(1-Piperazino)acetophenone; 4'-(1-Piperazinyl)acetophenone; 1-(4-Acetylphenyl)piperazine; 4'-(Piperazin-1-yl)acetophenone; 1-(4-(piperazin-1-yl)phenyl)ethanone; 4′-哌嗪苯乙酮; 4'-哌嗪苯乙酮

Database IDs

• CAS Number: 51639-48-6
• EC Number: 257-332-6
• MDL Number: MFCD00005962
• PubChem SID: 162038810; 24848282
• PubChem CID: 97269

CALCULATED PROPERTIES

• Acid pKa: 16.563457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8436043
• LogD (pH = 7.4): -0.26312575
• Log P: 1.1030089
• Molar Refractivity: 61.6448 cm^3
• Polarizability: 23.367464 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110 °C(lit.); 107-110°C; 93-98°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Chrnb2(54239)

Product Information

• Purity: 94%
• Empirical Formula (Hill Notation): C12H16N2O

DETAILS

Sigma Aldrich - 136468

Packaging
5 g in glass bottle