Indole-4-boronic acid pinacol ester

C₁₄H₁₈BNO₂CAS 388116-27-6243.11 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₄H₁₈BNO₂
Molar mass: 243.11 g/mol
Exact mass: 243.1431 Da
logP: 2.47Crippen estimate
Polar surface area: 34.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 42 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

388116-27-6

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=C3C=CNC3=CC=C2

InChIKey

QDCIXBBEUHMLDN-UHFFFAOYSA-N

InChI

InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12/h5-9,16H,1-4H3

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Names and synonyms

1 names

1H-Indole-4-boronic acid, pinacol ester

Work with Indole-4-boronic acid pinacol ester

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-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole885618-33-762 % similar 2-(1-Naphthylene)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane68716-52-957 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine942919-26-856 % similar Indole-4-boronic acid220465-43-051 % similar 2-(2-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane870195-94-150 % similar 4,4,5,5-Tetramethyl-2-o-tolyl-1,3,2-dioxaborolane195062-59-047 % similar 7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole915411-02-847 % similar 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline191171-55-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile138500-86-4 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole269410-24-4

Elsewhere

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