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1072945-71-1 molecular structure
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[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]boronic acid

ChemBase ID: 290348
Molecular Formular: C9H8BFN2O3
Molecular Mass: 221.9808232
Monoisotopic Mass: 222.06120075
SMILES and InChIs

SMILES:
Cc1nnc(c2ccc(B(O)O)cc2F)o1
Canonical SMILES:
Cc1nnc(o1)c1ccc(cc1F)B(O)O
InChI:
InChI=1S/C9H8BFN2O3/c1-5-12-13-9(16-5)7-3-2-6(10(14)15)4-8(7)11/h2-4,14-15H,1H3
InChIKey:
JFDXQWDZYOMAMU-UHFFFAOYSA-N

Cite this record

CBID:290348 http://www.chembase.cn/molecule-290348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]boronic acid
IUPAC Traditional name
3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenylboronic acid
Synonyms
(3-Fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)boronic acid
CAS Number
1072945-71-1
PubChem SID
180675879
PubChem CID
46738760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229308 Please log in.
Data Source Data ID
PubChem 46738760 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.406853  H Acceptors
H Donor LogD (pH = 5.5) 0.821065 
LogD (pH = 7.4) 0.7810341  Log P 0.8216 
Molar Refractivity 61.2878 cm3 Polarizability 20.450447 Å3
Polar Surface Area 79.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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