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1072944-91-2 molecular structure
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2,4-bis(benzyloxy)-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrimidine

ChemBase ID: 296503
Molecular Formular: C23H25BN2O4
Molecular Mass: 404.2666
Monoisotopic Mass: 404.19073769
SMILES and InChIs

SMILES:
B1(OCC(CO1)(C)C)c1cnc(nc1OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
CC1(C)COB(OC1)c1cnc(nc1OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C23H25BN2O4/c1-23(2)16-29-24(30-17-23)20-13-25-22(28-15-19-11-7-4-8-12-19)26-21(20)27-14-18-9-5-3-6-10-18/h3-13H,14-17H2,1-2H3
InChIKey:
MRUSBJLGIGLWMC-UHFFFAOYSA-N

Cite this record

CBID:296503 http://www.chembase.cn/molecule-296503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-bis(benzyloxy)-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrimidine
IUPAC Traditional name
2,4-bis(benzyloxy)-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrimidine
Synonyms
2,4-Bis(benzyloxy)-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrimidine
2,4-Dibenzyloxypyrimidine-5-boronic acid neopentyl glycol ester
2,4-二苄氧基嘧啶-5-硼酸新戊二醇酯
CAS Number
1072944-91-2
MDL Number
MFCD09037496
PubChem SID
180682034
PubChem CID
44755195

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44755195 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.37128  LogD (pH = 7.4) 6.3712997 
Log P 6.3713  Molar Refractivity 110.2992 cm3
Polarizability 44.601276 Å3 Polar Surface Area 62.7 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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