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

• ChemBase ID: 85869
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(=O)C)CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1)O
• InChI: InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3
• InChIKey: AGVNLFCRZULMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
• Synonyms: 1-Acetyl-4-(4-hydroxyphenyl)piperazine; 1-Acetyl-4-(4-hydroxyphenyl)piperazine; 1-[4-(4-Hydroxyphenyl)piperazino]ethan-1-one; 1-[4-(4-Hydroxyphenyl)-1-piperazinyl]ethanone; 4-(4-Acetylpiperazino)phenol; 1-Acetyl-4-(p-hydroxyphenyl)piperazine; 1-Acetyl-4-(4-hydroxyphenyl)piperazine; 1-(4-(4-hydroxyphenyl)piperazin-1-yl)ethanone; 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethan-1-one; 4-(4-Acetyl-1-piperazinyl)phenol; 1-乙酰基-4-(4-羟基苯基)哌嗪; 1-乙酰-4-(4-羟基苯基)哌嗪

Database IDs

• CAS Number: 67914-60-7
• EC Number: 267-744-8
• MDL Number: MFCD00044905
• Beilstein Number: 795777
• PubChem SID: 162072985; 24873593
• PubChem CID: 712441

CALCULATED PROPERTIES

• Acid pKa: 10.298346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8220051
• LogD (pH = 7.4): 0.850779
• Log P: 0.8517383
• Molar Refractivity: 62.7888 cm^3
• Polarizability: 23.604305 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 180 - 185°C; 180-185 °C(lit.); 180-185°C; 181-183°C
• Hydrophobicity(logP): -0.54

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C12H16N2O2

DETAILS

Sigma Aldrich - 511943

Packaging
25 g in glass bottle

REFERENCES

• Irie, O., et al.: Bioorg. Med. Chem. Lett., 18, 3959 (2008)