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148505-45-7 molecular structure
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4-(4-nitrophenoxy)piperidine hydrochloride

ChemBase ID: 44412
Molecular Formular: C11H15ClN2O3
Molecular Mass: 258.7014
Monoisotopic Mass: 258.07712003
SMILES and InChIs

SMILES:
c1c(ccc(c1)OC1CCNCC1)[N+](=O)[O-].Cl
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)OC1CCNCC1.Cl
InChI:
InChI=1S/C11H14N2O3.ClH/c14-13(15)9-1-3-10(4-2-9)16-11-5-7-12-8-6-11;/h1-4,11-12H,5-8H2;1H
InChIKey:
VIAOUXPCADEEEG-UHFFFAOYSA-N

Cite this record

CBID:44412 http://www.chembase.cn/molecule-44412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-nitrophenoxy)piperidine hydrochloride
IUPAC Traditional name
4-(4-nitrophenoxy)piperidine hydrochloride
Synonyms
4-(4-Nitrophenoxy)piperidine hydrochloride
CAS Number
148505-45-7
MDL Number
MFCD06658495
PubChem SID
162049175
PubChem CID
22591401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22591401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8080817  LogD (pH = 7.4) -0.9637632 
Log P 1.3993169  Molar Refractivity 60.0023 cm3
Polarizability 22.886242 Å3 Polar Surface Area 67.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
228 - 229 °C expand Show data source
228-229°C expand Show data source
Hydrophobicity(logP)
1.716 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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