Indole-4-boronic acid

C₈H₈BNO₂CAS 220465-43-0160.97 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₈BNO₂
Molar mass: 160.97 g/mol
Exact mass: 161.0648 Da
logP: -0.15Crippen estimate
Polar surface area: 56.3 Å²
H-bond donors / acceptors: 3 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation42.9% 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 exposure57.1% of notifiers

Aggregated from 7 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

220465-43-0

SMILES

B(C1=C2C=CNC2=CC=C1)(O)O

InChIKey

USJUQEVUEBCLLR-UHFFFAOYSA-N

InChI

InChI=1S/C8H8BNO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10-12H

Weigh it out

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

Names and synonyms

1 names

1H-Indole-4-boronic acid

Work with Indole-4-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

1H-Indol-4-ol2380-94-152 % similar Indole-4-boronic acid pinacol ester388116-27-651 % similar 1-Naphthylboronic acid13922-41-348 % similar 4-Chloroindole25235-85-248 % similar 4-Bromoindole52488-36-548 % similar Indole-4-methanol1074-85-747 % similar 4-Methylindole16096-32-547 % similar 4-Fluoroindole387-43-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Indolylboronic acid144104-59-6 1H-Indol-6-ylboronic acid147621-18-9 3-Cyanomethylphenylboronic acid220616-39-7 4-(Cyanomethyl)benzeneboronic acid91983-26-5

Elsewhere

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