3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole

C₁₁H₁₈BNO₃CAS 832114-00-8223.08 g/mol

Open in Covalent MOL file

Boronic ester

Properties

Molecular formula: C₁₁H₁₈BNO₃
Molar mass: 223.08 g/mol
Exact mass: 223.1380 Da
Melting point: 99–101 °C
logP: 1.59Crippen estimate
Polar surface area: 44.5 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed37.5% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 8 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

832114-00-8

SMILES

Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1

InChIKey

CVLHETBAROWASE-UHFFFAOYSA-N

InChI

InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3

Weigh it out

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

Names and synonyms

6 names

Isoxazole, 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
2-(3,5-Dimethylisoxazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3,5-Dimethylisoxazole-4-boronic acid pinacol ester
(3,5-Dimethylisoxazol-4-yl)boronic acid pinacol ester
3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
3,5-Dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole

Work with 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole

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

3,5-Dimethylisoxazole-4-boronic acid16114-47-950 % similar 3,5-Dimethylpyrazole-4-boronic acid, pinacol ester857530-80-447 % similar 1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole844891-04-945 % similar 3-Methyl-1H-pyrazole-4-boronic acid pinacol ester936250-20-340 % similar 2-Methylpyridine-3-boronic acid pinacol ester1012084-56-839 % similar 1,3-Dimethyl-1H-pyrazole-4-boronic acid,pinacol ester1046832-21-638 % similar 4-Iodo-3,5-dimethylisoxazole10557-85-437 % similar 4-Bromo-3,5-dimethylisoxazole10558-25-537 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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