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928773-42-6 molecular structure
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6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-chromen-4-one

ChemBase ID: 12397
Molecular Formular: C15H17BO4
Molecular Mass: 272.10408
Monoisotopic Mass: 272.12198942
SMILES and InChIs

SMILES:
c1cc(=O)c2cc(ccc2o1)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
O=c1ccoc2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C15H17BO4/c1-14(2)15(3,4)20-16(19-14)10-5-6-13-11(9-10)12(17)7-8-18-13/h5-9H,1-4H3
InChIKey:
MCLPUBULQFSMMG-UHFFFAOYSA-N

Cite this record

CBID:12397 http://www.chembase.cn/molecule-12397.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-chromen-4-one
IUPAC Traditional name
6-(tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-4-one
Synonyms
Chromone-6-boronic acid pinacol ester
CAS Number
928773-42-6
MDL Number
MFCD04038748
PubChem SID
160975704
PubChem CID
5018676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5018676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.32014  H Acceptors
H Donor LogD (pH = 5.5) 3.6008 
LogD (pH = 7.4) 3.6008  Log P 3.6008 
Molar Refractivity 70.9432 cm3 Polarizability 29.279509 Å3
Polar Surface Area 44.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
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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