1H-Indol-6-ylboronic acid

C₈H₈BNO₂CAS 147621-18-9160.97 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 irritation94.7% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation98.7% of notifiers

Aggregated from 75 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

147621-18-9

SMILES

B(C1=CC2=C(C=C1)C=CN2)(O)O

InChIKey

ZVMHOIWRCCZGPZ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Indole-6-boronic acid

Work with 1H-Indol-6-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

6-Hydroxyindole2380-86-153 % similar 6-Indazolyboronic acid885068-10-052 % similar 6-Methylindole3420-02-850 % similar 6-Hydroxymethylindole1075-26-948 % similar 6-Iodo-1H-indole115666-47-248 % similar 6-Chloroindole17422-33-248 % similar 6-Fluoroindole399-51-948 % similar 6-Bromoindole52415-29-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Indolylboronic acid144104-59-6 Indole-4-boronic acid220465-43-0 3-Cyanomethylphenylboronic acid220616-39-7 4-(Cyanomethyl)benzeneboronic acid91983-26-5

Elsewhere

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