(5-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl)boronic acid

C₁₃H₁₅BBrNO₄CAS 475102-13-7339.98 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid

Properties

Molecular formula: C₁₃H₁₅BBrNO₄
Molar mass: 339.98 g/mol
Exact mass: 339.0278 Da
logP: 1.87Crippen estimate
Polar surface area: 71.7 Å²
H-bond donors / acceptors: 2 / 4
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 4 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

475102-13-7

SMILES

B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=CC(=C2)Br)(O)O

InChIKey

RBYTXZMVOGZESQ-UHFFFAOYSA-N

InChI

InChI=1S/C13H15BBrNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3

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Names and synonyms

1 names

5-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-ylboronic acid

Work with (5-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl)boronic acid

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-(1,1-Dimethylethyl) 2-borono-5-fluoro-1H-indole-1-carboxylate352359-23-072 % similar 1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)213318-44-671 % similar 1-(tert-Butoxycarbonyl)-5-methoxy-1H-indol-2-ylboronic acid290331-71-471 % similar 1-Boc-5-cyano-1H-indole-2-boronic acid475102-15-968 % similar 1-Boc-6-chloroindole-2-boronic acid352359-22-962 % similar N-Boc-2-pyrroleboronic acid135884-31-048 % similar N-Boc-5-hydroxyindole434958-85-743 % similar 1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-040 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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