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67914-60-7 molecular structure
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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 and InChIs

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

Cite this record

CBID:85869 http://www.chembase.cn/molecule-85869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
67914-60-7
EC Number
267-744-8
MDL Number
MFCD00044905
Beilstein Number
795777
PubChem SID
24873593
162072985
PubChem CID
712441

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.298346  H Acceptors
H Donor LogD (pH = 5.5) 0.8220051 
LogD (pH = 7.4) 0.850779  Log P 0.8517383 
Molar Refractivity 62.7888 cm3 Polarizability 23.604305 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
180 - 185°C expand Show data source
180-185 °C(lit.) expand Show data source
180-185°C expand Show data source
181-183°C expand Show data source
Hydrophobicity(logP)
-0.54 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H16N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 511943 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Irie, O., et al.: Bioorg. Med. Chem. Lett., 18, 3959 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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