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398470-53-6 molecular structure
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3-methyl-1-(2-nitrophenyl)piperazine

ChemBase ID: 22375
Molecular Formular: C11H15N3O2
Molecular Mass: 221.2557
Monoisotopic Mass: 221.11642674
SMILES and InChIs

SMILES:
N1(CC(NCC1)C)c1ccccc1[N+](=O)[O-]
Canonical SMILES:
CC1NCCN(C1)c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C11H15N3O2/c1-9-8-13(7-6-12-9)10-4-2-3-5-11(10)14(15)16/h2-5,9,12H,6-8H2,1H3
InChIKey:
JLCKZYKOWUVIPC-UHFFFAOYSA-N

Cite this record

CBID:22375 http://www.chembase.cn/molecule-22375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-(2-nitrophenyl)piperazine
IUPAC Traditional name
3-methyl-1-(2-nitrophenyl)piperazine
Synonyms
3-Methyl-1-(2-nitrophenyl)piperazine
3-Methyl-1-(2-nitro-phenyl)-piperazine
3-methyl-1-(2-nitrophenyl)piperazine
3-甲基-1-(2-硝基-苯基)哌嗪
CAS Number
398470-53-6
MDL Number
MFCD00448002
PubChem SID
160985682
PubChem CID
2833123

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0859942  LogD (pH = 7.4) 0.45217347 
Log P 1.9019206  Molar Refractivity 61.9813 cm3
Polarizability 23.340015 Å3 Polar Surface Area 58.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.5876 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
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
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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