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254893-03-3 molecular structure
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[4-(3-oxocyclobutyl)phenyl]boronic acid

ChemBase ID: 91455
Molecular Formular: C10H11BO3
Molecular Mass: 190.00354
Monoisotopic Mass: 190.08012461
SMILES and InChIs

SMILES:
B(c1ccc(cc1)C1CC(=O)C1)(O)O
Canonical SMILES:
OB(c1ccc(cc1)C1CC(=O)C1)O
InChI:
InChI=1S/C10H11BO3/c12-10-5-8(6-10)7-1-3-9(4-2-7)11(13)14/h1-4,8,13-14H,5-6H2
InChIKey:
BYPKMPFUDVBYQU-UHFFFAOYSA-N

Cite this record

CBID:91455 http://www.chembase.cn/molecule-91455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(3-oxocyclobutyl)phenyl]boronic acid
IUPAC Traditional name
4-(3-oxocyclobutyl)phenylboronic acid
Synonyms
3-(4-Boronophenyl)cyclobutanone
CAS Number
254893-03-3
MDL Number
MFCD03452752
PubChem SID
162078154
PubChem CID
4197355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4197355 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.7516985  H Acceptors
H Donor LogD (pH = 5.5) 1.8760581 
LogD (pH = 7.4) 1.8574951  Log P 1.8763 
Molar Refractivity 48.2345 cm3 Polarizability 20.240692 Å3
Polar Surface Area 57.53 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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