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946759-44-0 molecular structure
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3-(3-nitrophenoxy)piperidine

ChemBase ID: 20907
Molecular Formular: C11H14N2O3
Molecular Mass: 222.24046
Monoisotopic Mass: 222.10044232
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(OC2CNCCC2)ccc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)OC1CCCNC1
InChI:
InChI=1S/C11H14N2O3/c14-13(15)9-3-1-4-10(7-9)16-11-5-2-6-12-8-11/h1,3-4,7,11-12H,2,5-6,8H2
InChIKey:
KEZVNFHKMNOBOA-UHFFFAOYSA-N

Cite this record

CBID:20907 http://www.chembase.cn/molecule-20907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-nitrophenoxy)piperidine
IUPAC Traditional name
3-(3-nitrophenoxy)piperidine
Synonyms
3-(3-Nitrophenoxy)piperidine
CAS Number
946759-44-0
MDL Number
MFCD08688448
PubChem SID
160984214
PubChem CID
24902329

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 24902329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3048904  LogD (pH = 7.4) -0.15458412 
Log P 1.8567199  Molar Refractivity 59.7815 cm3
Polarizability 22.886894 Å3 Polar Surface Area 67.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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