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1041434-13-2 molecular structure
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5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylic acid

ChemBase ID: 291055
Molecular Formular: C14H17BO6
Molecular Mass: 292.09218
Monoisotopic Mass: 292.11181866
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

Cite this record

CBID:291055 http://www.chembase.cn/molecule-291055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylic acid
IUPAC Traditional name
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylic acid
Synonyms
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isophthalic acid
CAS Number
1041434-13-2
PubChem SID
180676586
PubChem CID
53217115

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230658 Please log in.
Data Source Data ID
PubChem 53217115 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4338894  H Acceptors
H Donor LogD (pH = 5.5) -0.38489333 
LogD (pH = 7.4) -3.6295733  Log P 2.9322 
Molar Refractivity 70.2255 cm3 Polarizability 28.722385 Å3
Polar Surface Area 93.06 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

INTERNET

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