3-Carboxyphenylboronic acid pinacol ester

C₁₃H₁₇BO₄CAS 269409-73-6248.09 g/mol

Open in Covalent MOL file

Boronic ester Carboxylic acid

Properties

Molecular formula: C₁₃H₁₇BO₄
Molar mass: 248.09 g/mol
Exact mass: 248.1220 Da
logP: 1.68Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Identifiers

CAS number

269409-73-6

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)O

InChIKey

OPWAPCOSDAFWFB-UHFFFAOYSA-N

InChI

InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16/h5-8H,1-4H3,(H,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Work with 3-Carboxyphenylboronic acid pinacol ester

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-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide188665-74-968 % similar 4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane196212-27-860 % similar 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol214360-76-659 % similar 3-Carboxyphenylboronic acid25487-66-556 % similar Isophthalic acid121-91-551 % similar 2-(3-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane325142-84-550 % similar 4,4,5,5-Tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane325142-82-349 % similar 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine458532-86-049 % similar

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

Same formula

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid180516-87-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook