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

C₁₂H₁₅BN₂O₂CAS 741709-62-6230.07 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: 60–61 °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 swallowed66.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

741709-62-6

SMILES

CC1(C)OB(c2ccnc(C#N)c2)OC1(C)C

InChIKey

SARWEPUHGNIVNJ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

6 names

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile
2-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)-2-pyridinecarbonitrile
2-(2-Cyanopyridin-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
2-Cyanopyridine-4-boronic acid pinacol ester

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

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-Methylpyridine-4-boronic acid pinacol ester660867-80-159 % similar 2-Aminopyridine-4-boronic acid pinacol ester1195995-72-257 % similar 2-Bromo-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine458532-82-657 % similar 2-Chloropyridine-4-boronic acid pinacol ester458532-84-857 % similar 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine458532-86-057 % similar 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile214360-46-056 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile171364-82-254 % similar 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile870238-67-853 % 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 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile741709-63-7 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinecarbonitrile878194-92-4

Elsewhere

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