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874290-98-9 molecular structure
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3-benzyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

ChemBase ID: 87736
Molecular Formular: C20H25BN2O3
Molecular Mass: 352.2351
Monoisotopic Mass: 352.19582307
SMILES and InChIs

SMILES:
B1(c2ccc(cc2)NC(=O)NCc2ccccc2)OC(C)(C)C(O1)(C)C
Canonical SMILES:
O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NCc1ccccc1
InChI:
InChI=1S/C20H25BN2O3/c1-19(2)20(3,4)26-21(25-19)16-10-12-17(13-11-16)23-18(24)22-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H2,22,23,24)
InChIKey:
CEICAHXVTFTLSN-UHFFFAOYSA-N

Cite this record

CBID:87736 http://www.chembase.cn/molecule-87736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
1-benzyl-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
IUPAC Traditional name
3-benzyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
1-benzyl-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Synonyms
1-Benzyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea
4-(3-Benzylureido)phenylboronic acid pinacol ester
1-Benzyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
4-(3-Benzylureido)benzeneboronic acid pinacol ester
4-(3-Benzylureido)benzeneboronic acid, pinacol ester
4-[(Benzylcarbamoyl)amino]benzeneboronic acid, pinacol ester 98%
4-(3-苄基脲)苯硼酸频哪酯
CAS Number
874290-98-9
MDL Number
MFCD08689513
PubChem SID
162074776
PubChem CID
44119374

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119374 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.720198  H Acceptors
H Donor LogD (pH = 5.5) 4.9778 
LogD (pH = 7.4) 4.977798  Log P 4.9778 
Molar Refractivity 98.7621 cm3 Polarizability 39.607864 Å3
Polar Surface Area 59.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
204-207°C expand Show data source
204-207°C expand Show data source
Storage Warning
Irritant/Keep Cold 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
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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