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5868-54-2 molecular structure
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(3-phenyl-1,2-oxazol-5-yl)boronic acid

ChemBase ID: 91502
Molecular Formular: C9H8BNO3
Molecular Mass: 188.97572
Monoisotopic Mass: 189.05972352
SMILES and InChIs

SMILES:
o1c(cc(n1)c1ccccc1)B(O)O
Canonical SMILES:
OB(c1onc(c1)c1ccccc1)O
InChI:
InChI=1S/C9H8BNO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6,12-13H
InChIKey:
VEJIQHRMIYFYPS-UHFFFAOYSA-N

Cite this record

CBID:91502 http://www.chembase.cn/molecule-91502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-phenyl-1,2-oxazol-5-yl)boronic acid
IUPAC Traditional name
3-phenyl-1,2-oxazol-5-ylboronic acid
Synonyms
3-Phenylisoxazole-5-boronic acid
(3-phenylisoxazol-5-yl)boronic acid
CAS Number
5868-54-2
MDL Number
MFCD04039036
PubChem SID
162078201
PubChem CID
4197358

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4197358 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.092397  H Acceptors
H Donor LogD (pH = 5.5) 2.159895 
LogD (pH = 7.4) 1.6872743  Log P 2.1708 
Molar Refractivity 46.063 cm3 Polarizability 20.47641 Å3
Polar Surface Area 66.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
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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