1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)

C₁₃H₁₆BNO₄CAS 213318-44-6261.08 g/mol

Open in Covalent MOL file

Boronic acid

Properties

Molecular formula: C₁₃H₁₆BNO₄
Molar mass: 261.08 g/mol
Exact mass: 261.1172 Da
logP: 1.10Crippen estimate
Polar surface area: 71.7 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Danger

H228 Flammable solid14.3% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P501

Identifiers

CAS number

213318-44-6

SMILES

B(C1=CC2=CC=CC=C2N1C(=O)OC(C)(C)C)(O)O

InChIKey

SVIBPSNFXYUOFT-UHFFFAOYSA-N

InChI

InChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18/h4-8,17-18H,1-3H3

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Names and synonyms

1 names

N-Boc-indole-2-boronic acid

Work with 1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)

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-Boc-6-chloroindole-2-boronic acid352359-22-971 % similar 1-(1,1-Dimethylethyl) 2-borono-5-fluoro-1H-indole-1-carboxylate352359-23-071 % similar (5-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl)boronic acid475102-13-771 % similar 1-Boc-5-cyano-1H-indole-2-boronic acid475102-15-970 % similar 1-(tert-Butoxycarbonyl)-5-methoxy-1H-indol-2-ylboronic acid290331-71-469 % similar N-Boc-2-pyrroleboronic acid135884-31-055 % similar 1-Boc-indole75400-67-851 % similar 1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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