1-(Tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole

C₁₄H₂₃BN₂O₃CAS 1029684-37-4278.16 g/mol

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Boronic ester Ether

Properties

Molecular formula: C₁₄H₂₃BN₂O₃
Molar mass: 278.16 g/mol
Exact mass: 278.1802 Da
Melting point: 132 °C
logP: 1.88Crippen estimate
Polar surface area: 45.5 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

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

Identifiers

CAS number

1029684-37-4

SMILES

CC1(C)OB(c2cncn2C2CCCCO2)OC1(C)C

InChIKey

BVIWGBKKGPHNAB-UHFFFAOYSA-N

InChI

InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-9-16-10-17(11)12-7-5-6-8-18-12/h9-10,12H,5-8H2,1-4H3

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Names and synonyms

3 names

1H-Imidazole, 1-(tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
1-(Tetrahydro-2H-pyran-2-yl)-1H-imidazole-5-boronic acid pinacol ester
1-(Oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole

Work with 1-(Tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole

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

1-Cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1002309-48-938 % similar 1-Cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1151802-22-037 % similar 3-Fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine719268-92-536 % similar 6-Chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine7306-68-536 % similar 1-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1007110-53-335 % similar 1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1029716-44-635 % similar Pyrimidine-5-boronic acid pinacol ester321724-19-035 % similar 1-Methyl-1H-pyrazole-5-boronic acid pinacol ester847818-74-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(2-Tetrahydropyranyl)-1H-pyrazole-4-boronic acid pinacol ester1003846-21-6 1-(Tetrahydro-2H-pyran-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1040377-03-4 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid pinacol ester903550-26-5

Elsewhere

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