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874291-00-6 molecular structure
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[(ethenylamino)oxy]({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine

ChemBase ID: 298294
Molecular Formular: C15H23BN2O3
Molecular Mass: 290.16572
Monoisotopic Mass: 290.18017301
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CNONC=C
Canonical SMILES:
C=CNONCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C15H23BN2O3/c1-6-17-21-18-11-12-7-9-13(10-8-12)16-19-14(2,3)15(4,5)20-16/h6-10,17-18H,1,11H2,2-5H3
InChIKey:
PLFPOCMDBKHWGW-UHFFFAOYSA-N

Cite this record

CBID:298294 http://www.chembase.cn/molecule-298294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(ethenylamino)oxy]({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
IUPAC Traditional name
[(ethenylamino)oxy]({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
Synonyms
1-Ethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
4-(3-Ethylureido)benzeneboronic acid pinacol ester
4-(3-乙基脲)苯硼酸频哪酯
CAS Number
874291-00-6
MDL Number
MFCD08689523
PubChem SID
180683825
PubChem CID
73995462

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 4.2984004 
LogD (pH = 7.4) 4.30926  Log P 4.3094 
Molar Refractivity 98.5333 cm3 Polarizability 32.632572 Å3
Polar Surface Area 51.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
194-196°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-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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