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166438-83-1 molecular structure
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[1-(4-nitrophenyl)piperidin-3-yl]methanol

ChemBase ID: 69293
Molecular Formular: C12H16N2O3
Molecular Mass: 236.26704
Monoisotopic Mass: 236.11609238
SMILES and InChIs

SMILES:
C(O)C1CN(CCC1)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
OCC1CCCN(C1)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H16N2O3/c15-9-10-2-1-7-13(8-10)11-3-5-12(6-4-11)14(16)17/h3-6,10,15H,1-2,7-9H2
InChIKey:
GHESWKCVPRIYLS-UHFFFAOYSA-N

Cite this record

CBID:69293 http://www.chembase.cn/molecule-69293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(4-nitrophenyl)piperidin-3-yl]methanol
IUPAC Traditional name
[1-(4-nitrophenyl)piperidin-3-yl]methanol
Synonyms
(1-(4-Nitrophenyl)piperidin-3-yl)methanol
CAS Number
166438-83-1
MDL Number
MFCD11039478
PubChem SID
162035020
PubChem CID
18375105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18375105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.430763  H Acceptors
H Donor LogD (pH = 5.5) 1.8414834 
LogD (pH = 7.4) 1.8414909  Log P 1.841491 
Molar Refractivity 65.2506 cm3 Polarizability 24.290386 Å3
Polar Surface Area 66.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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