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5521-38-0 molecular structure
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2-[4-(4-nitrophenyl)piperazin-1-yl]ethan-1-ol

ChemBase ID: 41386
Molecular Formular: C12H17N3O3
Molecular Mass: 251.28168
Monoisotopic Mass: 251.12699142
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)[N+](=O)[O-])CCN(CC1)CCO
Canonical SMILES:
OCCN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H17N3O3/c16-10-9-13-5-7-14(8-6-13)11-1-3-12(4-2-11)15(17)18/h1-4,16H,5-10H2
InChIKey:
WVNPWSRYQDRSIS-UHFFFAOYSA-N

Cite this record

CBID:41386 http://www.chembase.cn/molecule-41386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(4-nitrophenyl)piperazin-1-yl]ethan-1-ol
IUPAC Traditional name
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol
Synonyms
2-(4-(4-Nitrophenyl)piperazin-1-yl)ethanol
2-[4-(4-Nitrophenyl)piperazino]-1-ethanol
CAS Number
5521-38-0
MDL Number
MFCD00511837
PubChem SID
162046149
PubChem CID
2763936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593097  H Acceptors
H Donor LogD (pH = 5.5) -0.7123246 
LogD (pH = 7.4) 0.8795082  Log P 1.1782914 
Molar Refractivity 69.1495 cm3 Polarizability 25.81977 Å3
Polar Surface Area 69.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97 - 99 °C expand Show data source
97-99°C expand Show data source
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
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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