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1150271-59-2 molecular structure
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1-[7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzodioxol-5-yl]ethan-1-one

ChemBase ID: 290865
Molecular Formular: C15H19BO5
Molecular Mass: 290.11936
Monoisotopic Mass: 290.13255411
SMILES and InChIs

SMILES:
CC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2OCOc2c1
Canonical SMILES:
CC(=O)c1cc(B2OC(C(O2)(C)C)(C)C)c2c(c1)OCO2
InChI:
InChI=1S/C15H19BO5/c1-9(17)10-6-11(13-12(7-10)18-8-19-13)16-20-14(2,3)15(4,5)21-16/h6-7H,8H2,1-5H3
InChIKey:
AZCKRWLNQMTQCO-UHFFFAOYSA-N

Cite this record

CBID:290865 http://www.chembase.cn/molecule-290865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzodioxol-5-yl]ethan-1-one
IUPAC Traditional name
1-[7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzodioxol-5-yl]ethanone
Synonyms
1-(7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d][1,3]dioxol-5-yl)ethanone
CAS Number
1150271-59-2
PubChem SID
180676396
PubChem CID
46739335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230275 Please log in.
Data Source Data ID
PubChem 46739335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.939016  H Acceptors
H Donor LogD (pH = 5.5) 2.8932 
LogD (pH = 7.4) 2.8932  Log P 2.8932 
Molar Refractivity 71.8828 cm3 Polarizability 30.217947 Å3
Polar Surface Area 53.99 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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