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

C₁₂H₁₅BN₂O₂CAS 878194-92-4230.07 g/mol

Open in Covalent MOL file

Boronic ester Nitrile

Properties

Molecular formula: C₁₂H₁₅BN₂O₂
Molar mass: 230.07 g/mol
Exact mass: 230.1227 Da
Melting point: 88 °C
logP: 1.25Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 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

878194-92-4

SMILES

CC1(C)OB(c2ccncc2C#N)OC1(C)C

InChIKey

LUDBQHAQFBWGNI-UHFFFAOYSA-N

InChI

InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)10-5-6-15-8-9(10)7-14/h5-6,8H,1-4H3

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Names and synonyms

3 names

3-Pyridinecarbonitrile, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile
3-Cyanopyridine-4-boronic acid pinacol ester

Work with 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinecarbonitrile

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-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane214360-48-265 % similar 3-Fluoropyridine-4-boronic acid pinacol ester458532-88-257 % similar 3-Chloro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine458532-90-657 % similar 3-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine458532-92-857 % similar 4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine1171891-31-855 % similar 4-Chloropyridin-3-ylboronic acid, pinacol ester 98452972-15-554 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine181219-01-247 % similar 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile870238-67-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Cyanopyridine-2-boronic acid pinacol ester1073353-83-9 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile402718-29-0 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile741709-62-6 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile741709-63-7

Elsewhere

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