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904818-42-4 molecular structure
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1-(2-nitrophenyl)-3-phenylpiperazine

ChemBase ID: 22379
Molecular Formular: C16H17N3O2
Molecular Mass: 283.32508
Monoisotopic Mass: 283.1320768
SMILES and InChIs

SMILES:
N1(CC(NCC1)c1ccccc1)c1ccccc1[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccccc1N1CCNC(C1)c1ccccc1
InChI:
InChI=1S/C16H17N3O2/c20-19(21)16-9-5-4-8-15(16)18-11-10-17-14(12-18)13-6-2-1-3-7-13/h1-9,14,17H,10-12H2
InChIKey:
LWSPEGPKBZXBMF-UHFFFAOYSA-N

Cite this record

CBID:22379 http://www.chembase.cn/molecule-22379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-nitrophenyl)-3-phenylpiperazine
IUPAC Traditional name
1-(2-nitrophenyl)-3-phenylpiperazine
Synonyms
1-(2-Nitro-phenyl)-3-phenyl-piperazine
1-(2-Nitrophenyl)-3-phenylpiperazine
1-(2-硝基苯基)-3-苯基哌嗪
CAS Number
904818-42-4
EC Number
None
MDL Number
MFCD07371418
PubChem SID
160985686
PubChem CID
16740872

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16740872 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4904481  LogD (pH = 7.4) 2.1745167 
Log P 3.2695856  Molar Refractivity 81.8453 cm3
Polarizability 31.078865 Å3 Polar Surface Area 58.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
false expand Show data source
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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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