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883543-21-3 molecular structure
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4-(2-methoxy-4-methylphenoxy)piperidine

ChemBase ID: 297704
Molecular Formular: C13H19NO2
Molecular Mass: 221.29546
Monoisotopic Mass: 221.14157885
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)OC)OC1CCNCC1
Canonical SMILES:
COc1cc(C)ccc1OC1CCNCC1
InChI:
InChI=1S/C13H19NO2/c1-10-3-4-12(13(9-10)15-2)16-11-5-7-14-8-6-11/h3-4,9,11,14H,5-8H2,1-2H3
InChIKey:
JMADJKCDERWWSF-UHFFFAOYSA-N

Cite this record

CBID:297704 http://www.chembase.cn/molecule-297704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methoxy-4-methylphenoxy)piperidine
IUPAC Traditional name
4-(2-methoxy-4-methylphenoxy)piperidine
Synonyms
4-(2-Methoxy-4-methylphenoxy)piperidine
4-(2-甲氧基-4-甲基苯氧基)哌啶
CAS Number
883543-21-3
MDL Number
MFCD06248038
PubChem SID
180683235
PubChem CID
17178055

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 17178055 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3923157  LogD (pH = 7.4) -0.54799604 
Log P 1.8150829  Molar Refractivity 64.182 cm3
Polarizability 25.293549 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-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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