4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole

C₁₂H₁₅BN₂O₂SCAS 1088118-97-1262.13 g/mol

Open in Covalent MOL file

Boronic ester

Properties

Molecular formula: C₁₂H₁₅BN₂O₂S
Molar mass: 262.13 g/mol
Exact mass: 262.0947 Da
logP: 1.99Crippen estimate
Polar surface area: 44.2 Å²
H-bond donors / acceptors: 0 / 5
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 the 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

1088118-97-1

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=CC3=NSN=C23

InChIKey

FRUBQASVNDFUTD-UHFFFAOYSA-N

InChI

InChI=1S/C12H15BN2O2S/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9-10(8)15-18-14-9/h5-7H,1-4H3

Weigh it out

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

Names and synonyms

1 names

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[C][1,2,5]thiadiazole

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

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

4,7-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole934365-16-971 % similar 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline191171-55-849 % similar 2-(2-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane870195-94-149 % similar 2-Chloro-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine452972-11-148 % similar 2-(1-Naphthylene)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane68716-52-948 % similar 4,4,5,5-Tetramethyl-2-o-tolyl-1,3,2-dioxaborolane195062-59-046 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole885618-33-745 % similar 7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole915411-02-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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