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80518-57-6 molecular structure
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ethyl 4-(piperazin-1-yl)benzoate

ChemBase ID: 74376
Molecular Formular: C13H18N2O2
Molecular Mass: 234.29422
Monoisotopic Mass: 234.13682783
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)C(=O)OCC)CCNCC1
Canonical SMILES:
CCOC(=O)c1ccc(cc1)N1CCNCC1
InChI:
InChI=1S/C13H18N2O2/c1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3
InChIKey:
OQEHTFFLOHTFSB-UHFFFAOYSA-N

Cite this record

CBID:74376 http://www.chembase.cn/molecule-74376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(piperazin-1-yl)benzoate
IUPAC Traditional name
ethyl 4-(piperazin-1-yl)benzoate
Synonyms
4-(Piperazin-1-yl)-benzoic acid ethyl ester
Ethyl 4-(piperazin-1-yl)benzoate
4-(1-Piperazinyl)benzoic Acid Ethyl Ester
Ethyl 4-Piperazinobenzoate
N-(4-Ethoxycarbonylphenyl)piperazine
1-(4-Ethoxycarbonylphenyl)piperazine
Ethyl 4-(1-piperazinyl)benzoate
4-(1-哌嗪基)苯甲酸乙酯
CAS Number
80518-57-6
MDL Number
MFCD04973340
PubChem SID
162039295
PubChem CID
2761178

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0832722  LogD (pH = 7.4) 0.45374364 
Log P 1.9056462  Molar Refractivity 68.0159 cm3
Polarizability 25.889458 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
89-90°C expand Show data source
Flash Point
>110°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
97+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E891610 external link
Intermediate in the production of ABT 737

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kubota, D., et al.: Bioorg. Med. Chem., 14, 2089 (2006)
  • • Park, C., et al.: J. Med. Chem., 51, 6902 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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