(Pyrimidin-5-yl)boronic acid

C₄H₅BN₂O₂CAS 109299-78-7123.91 g/mol

Open in Covalent MOL file

Boronic acid

Properties

Molecular formula: C₄H₅BN₂O₂
Molar mass: 123.91 g/mol
Exact mass: 124.0444 Da
logP: -1.84Crippen estimate
Polar surface area: 66.2 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage87% of notifiers
H319 Causes serious eye irritation13% of notifiers
H335 May cause respiratory irritation98.7% of notifiers

Aggregated from 77 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

109299-78-7

SMILES

B(C1=CN=CN=C1)(O)O

InChIKey

HZFPPBMKGYINDF-UHFFFAOYSA-N

InChI

InChI=1S/C4H5BN2O2/c8-5(9)4-1-6-3-7-2-4/h1-3,8-9H

Weigh it out

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

Names and synonyms

1 names

5-Pyrimidinylboronic acid

Work with (Pyrimidin-5-yl)boronic 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

Pyridin-3-ylboronic acid1692-25-752 % similar 2-Chloropyrimidine-5-boronic acid1003845-06-450 % similar 5-Methylpyridine-3-boronic acid173999-18-348 % similar 5-Bromopyridine-3-boronic acid452972-09-748 % similar (5-Chloropyridin-3-yl)boronic acid872041-85-548 % similar (5-Fluoropyridin-3-yl)boronic acid872041-86-648 % similar Pyridine-4-boronic acid1692-15-548 % similar 1,4-Benzenediboronic acid4612-26-445 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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