Quinoline-4-boronic acid

C₉H₈BNO₂CAS 371764-64-6172.98 g/mol

Open in Covalent MOL file

Boronic acid

Properties

Molecular formula: C₉H₈BNO₂
Molar mass: 172.98 g/mol
Exact mass: 173.0648 Da
logP: -0.09Crippen estimate
Polar surface area: 53.4 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

371764-64-6

SMILES

B(C1=CC=NC2=CC=CC=C12)(O)O

InChIKey

KATIRQRAVXTBNY-UHFFFAOYSA-N

InChI

InChI=1S/C9H8BNO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6,12-13H

Weigh it out

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

Work with Quinoline-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

1-Naphthylboronic acid13922-41-348 % similar 4-Bromoquinoline3964-04-347 % similar Lepidine491-35-047 % similar 4-Chloroquinoline611-35-847 % similar (4-Methyl-1-naphthalene)boronic acid103986-53-444 % similar (1-Benzothiophen-3-yl)boronic acid113893-08-644 % similar 4-Bromo-1-naphthaleneboronic Acid145965-14-644 % similar (4-Chloronaphthalen-1-yl)boronic acid147102-97-444 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Quinolineboronic acid191162-39-7 4-Isoquinolineboronic acid192182-56-2 Quinolin-5-ylboronic acid355386-94-6 Isoquinoline-5-boronic acid371766-08-4 Quinolin-6-ylboronic Acid (contains varying amounts of Anhydride)376581-24-7 Isoquinoline-8-boronic acid721401-43-0 2-Quinolinylboronic acid745784-12-7 8-Quinolineboronic acid86-58-8

Elsewhere

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