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70523-24-9 molecular structure
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[2,4-bis(benzyloxy)pyrimidin-5-yl]boronic acid

ChemBase ID: 91788
Molecular Formular: C18H17BN2O4
Molecular Mass: 336.14958
Monoisotopic Mass: 336.12813743
SMILES and InChIs

SMILES:
n1c(nc(c(c1)B(O)O)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
OB(c1cnc(nc1OCc1ccccc1)OCc1ccccc1)O
InChI:
InChI=1S/C18H17BN2O4/c22-19(23)16-11-20-18(25-13-15-9-5-2-6-10-15)21-17(16)24-12-14-7-3-1-4-8-14/h1-11,22-23H,12-13H2
InChIKey:
HVVGEQHZGHNHJD-UHFFFAOYSA-N

Cite this record

CBID:91788 http://www.chembase.cn/molecule-91788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2,4-bis(benzyloxy)pyrimidin-5-yl]boronic acid
IUPAC Traditional name
2,4-bis(benzyloxy)pyrimidin-5-ylboronic acid
Synonyms
2,4-Dibenzyluracil-5-boronic acid
2,4-Bis(benzyloxy)pyrimidine-5-boronic acid
2,4-Dibenzyloxypyrimidine-5-boronic acid
2,4-联苄氧基嘧啶-5-硼酸
CAS Number
70523-24-9
MDL Number
MFCD01318938
PubChem SID
162078487
PubChem CID
2735514

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735514 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.882795  H Acceptors
H Donor LogD (pH = 5.5) 3.9314938 
LogD (pH = 7.4) 3.8102489  Log P 3.9333 
Molar Refractivity 89.6789 cm3 Polarizability 35.976704 Å3
Polar Surface Area 84.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88-91°C expand Show data source
Storage Warning
Irritant 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 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
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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