4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C₁₃H₁₈BNO₃CAS 179117-44-3247.10 g/mol

Open in Covalent MOL file

Amide Boronic ester

Properties

Molecular formula: C₁₃H₁₈BNO₃
Molar mass: 247.10 g/mol
Exact mass: 247.1380 Da
logP: 1.08Crippen estimate
Polar surface area: 61.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

179117-44-3

SMILES

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

InChIKey

NWEMAGLLVQDEKL-UHFFFAOYSA-N

InChI

InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H2,15,16)

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Names and synonyms

1 names

4-Aminocarbonylphenylboronic acid, pinacol ester

Work with 4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

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

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid180516-87-464 % similar Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate171364-80-062 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-162 % similar 1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate850568-72-861 % similar 1-(4-Phenylboronic acid pinacol ester)-1,2,2-triphenylethene1260865-91-558 % similar 2,2'-((1,1'-Biphenyl)-4,4'-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)207611-87-856 % similar 4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline214360-73-356 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate480424-70-254 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide188665-74-9 N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide480424-94-0 N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide480425-36-3 N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide480425-37-4 1-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]ethan-1-one741709-59-1

Elsewhere

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