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1016812-22-8 molecular structure
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2-(cyclohexyloxy)pyridine-3-carbonitrile

ChemBase ID: 298144
Molecular Formular: C12H14N2O
Molecular Mass: 202.25236
Monoisotopic Mass: 202.11061308
SMILES and InChIs

SMILES:
c1cc(c(nc1)OC1CCCCC1)C#N
Canonical SMILES:
N#Cc1cccnc1OC1CCCCC1
InChI:
InChI=1S/C12H14N2O/c13-9-10-5-4-8-14-12(10)15-11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7H2
InChIKey:
VVMPGKGYTJRBCO-UHFFFAOYSA-N

Cite this record

CBID:298144 http://www.chembase.cn/molecule-298144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(cyclohexyloxy)pyridine-3-carbonitrile
IUPAC Traditional name
2-(cyclohexyloxy)pyridine-3-carbonitrile
Synonyms
2-Cyclohexyloxypyridine-3-carbonitrile
2-Cyclohexyloxynicotinonitrile
3-Cyano-2-cyclohexyloxypyridine
3-氰基-2-环己氧基吡啶
CAS Number
1016812-22-8
MDL Number
MFCD09943149
PubChem SID
180683675
PubChem CID
24703886

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 24703886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.847726  LogD (pH = 7.4) 2.8477263 
Log P 2.8477263  Molar Refractivity 57.4136 cm3
Polarizability 22.262573 Å3 Polar Surface Area 45.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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