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364794-81-0 molecular structure
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4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}morpholine

ChemBase ID: 295106
Molecular Formular: C18H28BNO3
Molecular Mass: 317.23082
Monoisotopic Mass: 317.21622416
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CCN1CCOCC1
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)CCN1CCOCC1
InChI:
InChI=1S/C18H28BNO3/c1-17(2)18(3,4)23-19(22-17)16-7-5-15(6-8-16)9-10-20-11-13-21-14-12-20/h5-8H,9-14H2,1-4H3
InChIKey:
OOGUDBLEQZQAGC-UHFFFAOYSA-N

Cite this record

CBID:295106 http://www.chembase.cn/molecule-295106.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}morpholine
IUPAC Traditional name
4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}morpholine
Synonyms
4-(2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl)morpholine
4-[2-(4-Morpholinyl)ethyl]benzeneboronic acid pinacol ester
4-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)MORPHOLINE
CAS Number
364794-81-0
PubChem SID
180680637
PubChem CID
4439286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4439286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.049255  LogD (pH = 7.4) 3.5061762 
Log P 3.6964  Molar Refractivity 88.0853 cm3
Polarizability 36.465137 Å3 Polar Surface Area 30.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
91-93°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 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-P501 expand Show data source
Purity
95% expand Show data source
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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