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1056456-24-6 molecular structure
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2-methyl-5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole

ChemBase ID: 88592
Molecular Formular: C15H19BN2O3
Molecular Mass: 286.13396
Monoisotopic Mass: 286.14887288
SMILES and InChIs

SMILES:
B1(c2ccc(cc2)c2nnc(o2)C)OC(C(O1)(C)C)(C)C
Canonical SMILES:
Cc1nnc(o1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C15H19BN2O3/c1-10-17-18-13(19-10)11-6-8-12(9-7-11)16-20-14(2,3)15(4,5)21-16/h6-9H,1-5H3
InChIKey:
OXEIYXNIHXJZDF-UHFFFAOYSA-N

Cite this record

CBID:88592 http://www.chembase.cn/molecule-88592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
IUPAC Traditional name
2-methyl-5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
Synonyms
2-Methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
4-(5-Methyl-1,3,4-oxadiazol-2-yl)benzeneboronic acid, pinacol ester
CAS Number
1056456-24-6
PubChem SID
162075515
PubChem CID
53395377

DATA SOURCES

DATA SOURCES

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Apollo Scientific
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Data Source Data ID
PubChem 53395377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9427  LogD (pH = 7.4) 2.9427 
Log P 2.9427  Molar Refractivity 86.181 cm3
Polarizability 31.150751 Å3 Polar Surface Area 57.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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