chempirical

2,2′-(1,4-Phenylene)bis[5,5-dimethyl-1,3,2-dioxaborinane]

C16H24B2O4CAS 5565-36-6301.98 g/mol

Open in Covalent MOL file
OBBOOO
Boronic ester

Properties

Molecular formula
C16H24B2O4
Molar mass
301.98 g/mol
Exact mass
302.1861 Da
logP
1.22Crippen estimate
Polar surface area
36.9 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
5565-36-6
SMILES
CC1(C)COB(c2ccc(B3OCC(C)(C)CO3)cc2)OC1
InChIKey
XDODHEZHZCJSML-UHFFFAOYSA-N
InChI
InChI=1S/C16H24B2O4/c1-15(2)9-19-17(20-10-15)13-5-7-14(8-6-13)18-21-11-16(3,4)12-22-18/h5-8H,9-12H2,1-4H3

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Names and synonyms

3 names
  • 1,3,2-Dioxaborinane, 2,2′-(1,4-phenylene)bis[5,5-dimethyl-
  • p-Benzenediboronic acid, cyclic bis(2,2-dimethyltrimethylene) ester
  • 1,4-Bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzene

Work with 2,2′-(1,4-Phenylene)bis[5,5-dimethyl-1,3,2-dioxaborinane]

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)pyridine845885-86-159 % similar Bis(neopentyl glycolato)diboron201733-56-450 % similar 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile214360-47-150 % similar 2-(4-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane171364-79-735 % similar 4-Formylphenylboronic acid pinacol ester128376-64-733 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile171364-82-233 % similar Neopentyl glycol dibenzoate4196-89-833 % similar 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine568577-88-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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