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115619-00-6 molecular structure
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1-ethyl-4-(4-nitrophenyl)piperazine

ChemBase ID: 66492
Molecular Formular: C12H17N3O2
Molecular Mass: 235.28228
Monoisotopic Mass: 235.1320768
SMILES and InChIs

SMILES:
N1(CCN(CC1)c1ccc(cc1)[N+](=O)[O-])CC
Canonical SMILES:
CCN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H17N3O2/c1-2-13-7-9-14(10-8-13)11-3-5-12(6-4-11)15(16)17/h3-6H,2,7-10H2,1H3
InChIKey:
XEWICNRVCQLKIG-UHFFFAOYSA-N

Cite this record

CBID:66492 http://www.chembase.cn/molecule-66492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-4-(4-nitrophenyl)piperazine
IUPAC Traditional name
1-ethyl-4-(4-nitrophenyl)piperazine
Synonyms
1-Ethyl-4-(4-nitrophenyl)piperazine
CAS Number
115619-00-6
MDL Number
MFCD00614372
PubChem SID
162032230
PubChem CID
2857549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2857549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.075969085  LogD (pH = 7.4) 1.660339 
Log P 2.2252014  Molar Refractivity 67.6058 cm3
Polarizability 25.174578 Å3 Polar Surface Area 49.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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