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2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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ChemBase ID:
77981
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Molecular Formular:
C14H19BO4
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Molecular Mass:
262.10926
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Monoisotopic Mass:
262.13763949
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SMILES and InChIs
SMILES:
O1CCOc2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc2c(c1)OCCO2
InChI:
InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)10-5-6-11-12(9-10)17-8-7-16-11/h5-6,9H,7-8H2,1-4H3
InChIKey:
WIIBAHCYWOUFRM-UHFFFAOYSA-N
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Cite this record
CBID:77981 http://www.chembase.cn/molecule-77981.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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IUPAC Traditional name
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2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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Synonyms
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1,4-Benzodioxane-6-boronic acid, pinacol ester
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6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzodioxane
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2,3-Dihydro-1,4-benzodioxine-6-boronic acid, pinacol ester
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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3.2172
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LogD (pH = 7.4)
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3.2172
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Log P
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3.2172
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Molar Refractivity
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66.6705 cm3
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Polarizability
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28.308004 Å3
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Polar Surface Area
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36.92 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent