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902836-72-0 molecular structure
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tert-butyl 4-(2-ethoxyphenoxy)piperidine-1-carboxylate

ChemBase ID: 297584
Molecular Formular: C18H27NO4
Molecular Mass: 321.41128
Monoisotopic Mass: 321.19400835
SMILES and InChIs

SMILES:
CCOc1ccccc1OC1CCN(CC1)C(=O)OC(C)(C)C
Canonical SMILES:
CCOc1ccccc1OC1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C18H27NO4/c1-5-21-15-8-6-7-9-16(15)22-14-10-12-19(13-11-14)17(20)23-18(2,3)4/h6-9,14H,5,10-13H2,1-4H3
InChIKey:
ATXCDNHUGWLCFY-UHFFFAOYSA-N

Cite this record

CBID:297584 http://www.chembase.cn/molecule-297584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(2-ethoxyphenoxy)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(2-ethoxyphenoxy)piperidine-1-carboxylate
Synonyms
tert-Butyl 4-(2-ethoxyphenoxy)piperidine-1-carboxylate
1-Boc-4-(2-ethoxyphenoxy)piperidine
1-Boc-4-(2-乙氧基苯氧基)哌啶
CAS Number
902836-72-0
MDL Number
MFCD08064247
PubChem SID
180683115
PubChem CID
42553226

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 42553226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9416625  LogD (pH = 7.4) 2.9416625 
Log P 2.9416625  Molar Refractivity 88.8845 cm3
Polarizability 34.95843 Å3 Polar Surface Area 48.0 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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