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1034566-03-4 molecular structure
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4-methyl-2-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole

ChemBase ID: 101119
Molecular Formular: C16H20BNO3
Molecular Mass: 285.1459
Monoisotopic Mass: 285.15362391
SMILES and InChIs

SMILES:
c1(B2OC(C(O2)(C)C)(C)C)oc(nc1C)c1ccccc1
Canonical SMILES:
Cc1nc(oc1B1OC(C(O1)(C)C)(C)C)c1ccccc1
InChI:
InChI=1S/C16H20BNO3/c1-11-13(17-20-15(2,3)16(4,5)21-17)19-14(18-11)12-9-7-6-8-10-12/h6-10H,1-5H3
InChIKey:
GDUNQSMSAKRSMI-UHFFFAOYSA-N

Cite this record

CBID:101119 http://www.chembase.cn/molecule-101119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
IUPAC Traditional name
4-methyl-2-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
Synonyms
4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
CAS Number
1034566-03-4
MDL Number
MFCD11109321
PubChem SID
162089143
PubChem CID
43811030

DATA SOURCES

DATA SOURCES

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Maybridge
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Data Source Data ID
PubChem 43811030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0927  LogD (pH = 7.4) 4.0927 
Log P 4.0927  Molar Refractivity 85.3689 cm3
Polarizability 32.03234 Å3 Polar Surface Area 44.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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