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5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylic acid
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ChemBase ID:
291055
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Molecular Formular:
C14H17BO6
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Molecular Mass:
292.09218
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Monoisotopic Mass:
292.11181866
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SMILES and InChIs
SMILES:
O=C(O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)O)c1
Canonical SMILES:
OC(=O)c1cc(cc(c1)C(=O)O)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H17BO6/c1-13(2)14(3,4)21-15(20-13)10-6-8(11(16)17)5-9(7-10)12(18)19/h5-7H,1-4H3,(H,16,17)(H,18,19)
InChIKey:
SHOCDYNDBPODHQ-UHFFFAOYSA-N
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Cite this record
CBID:291055 http://www.chembase.cn/molecule-291055.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylic acid
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IUPAC Traditional name
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5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylic acid
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Synonyms
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5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isophthalic acid
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CAS 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
Acid pKa
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3.4338894
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-0.38489333
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LogD (pH = 7.4)
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-3.6295733
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Log P
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2.9322
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Molar Refractivity
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70.2255 cm3
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Polarizability
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28.722385 Å3
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Polar Surface Area
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93.06 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent