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23470-43-1 molecular structure
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5-(4-benzylpiperazin-1-yl)-2-nitroaniline

ChemBase ID: 41521
Molecular Formular: C17H20N4O2
Molecular Mass: 312.3663
Monoisotopic Mass: 312.1586259
SMILES and InChIs

SMILES:
c1cccc(c1)CN1CCN(CC1)c1cc(c(cc1)[N+](=O)[O-])N
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1N)N1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C17H20N4O2/c18-16-12-15(6-7-17(16)21(22)23)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,18H2
InChIKey:
SAXABBUALRQIHH-UHFFFAOYSA-N

Cite this record

CBID:41521 http://www.chembase.cn/molecule-41521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-benzylpiperazin-1-yl)-2-nitroaniline
IUPAC Traditional name
5-(4-benzylpiperazin-1-yl)-2-nitroaniline
Synonyms
5-(4-Benzylpiperazino)-2-nitroaniline
CAS Number
23470-43-1
MDL Number
MFCD06200970
PubChem SID
162046284
PubChem CID
2763996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.820627  H Acceptors
H Donor LogD (pH = 5.5) 1.0173116 
LogD (pH = 7.4) 2.7717721  Log P 3.4139407 
Molar Refractivity 93.1744 cm3 Polarizability 34.061733 Å3
Polar Surface Area 78.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160 °C expand Show data source
160°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
>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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