1-(tert-Butoxycarbonyl)-5-methoxy-1H-indol-2-ylboronic acid

C₁₄H₁₈BNO₅CAS 290331-71-4291.11 g/mol

Open in Covalent MOL file

Boronic acid Ether

Properties

Molecular formula: C₁₄H₁₈BNO₅
Molar mass: 291.11 g/mol
Exact mass: 291.1278 Da
logP: 1.11Crippen estimate
Polar surface area: 80.9 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure66.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, 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

290331-71-4

SMILES

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

InChIKey

PZLVPMBCKHDVKT-UHFFFAOYSA-N

InChI

InChI=1S/C14H18BNO5/c1-14(2,3)21-13(17)16-11-6-5-10(20-4)7-9(11)8-12(16)15(18)19/h5-8,18-19H,1-4H3

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Names and synonyms

1 names

1-Boc-5-methoxyindole-2-boronic acid

Work with 1-(tert-Butoxycarbonyl)-5-methoxy-1H-indol-2-ylboronic 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-carboxylate352359-23-071 % similar (5-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl)boronic acid475102-13-771 % similar 1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)213318-44-669 % similar 1-Boc-5-cyano-1H-indole-2-boronic acid475102-15-967 % similar 1-Boc-6-chloroindole-2-boronic acid352359-22-961 % similar N-Boc-5-methoxyindole99275-47-558 % similar N-Boc-2-pyrroleboronic acid135884-31-047 % similar 6-Methoxy-2-naphthaleneboronic acid156641-98-440 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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