2-Bromopyridin-3-ylboronic acid

C₅H₅BBrNO₂CAS 452972-08-6201.81 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid

Properties

Molecular formula: C₅H₅BBrNO₂
Molar mass: 201.81 g/mol
Exact mass: 200.9597 Da
logP: -0.48Crippen estimate
Polar surface area: 53.4 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

452972-08-6

SMILES

B(C1=C(N=CC=C1)Br)(O)O

InChIKey

ODWRFKJNUJLAHM-UHFFFAOYSA-N

InChI

InChI=1S/C5H5BBrNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3,9-10H

Weigh it out

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

Names and synonyms

1 names

(2-Bromopyridin-3-yl)boronic acid

Work with 2-Bromopyridin-3-ylboronic acid

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

2-Fluoropyridine-3-boronic acid174669-73-955 % similar (2-Chloropyridin-3-yl)boronic acid381248-04-055 % similar 2-Methylpyridine-3-boronic acid899436-71-655 % similar 8-Quinolineboronic acid86-58-853 % similar Quinolin-5-ylboronic acid355386-94-652 % similar 2-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine452972-12-251 % similar 2,3-Dibromopyridine13534-89-950 % similar (2-Methoxypyridin-3-yl)boronic acid163105-90-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromopyridine-5-boronic acid223463-14-7 6-Bromopyridine-2-boronic acid440680-34-2 5-Bromopyridine-3-boronic acid452972-09-7 2-Bromopyridin-4-ylboronic acid458532-94-0

Elsewhere

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