Isoquinoline-5-boronic acid

C9H8BNO2CAS 371766-08-4172.98 g/mol

Open in Covalent MOL file
BNHOHO
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 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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
371766-08-4
SMILES
B(C1=C2C=CN=CC2=CC=C1)(O)O
InChIKey
XKEYHBLSCGBBGU-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BNO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6,12-13H

Weigh it out

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

Work with Isoquinoline-5-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 acid13922-41-360 % similar Isoquinolin-5-ol2439-04-555 % similar 5-Bromoisoquinoline34784-04-852 % similar 5-Chloroisoquinoline5430-45-552 % similar 5-Aminoisoquinoline1125-60-650 % similar B-(4-Chloro-3-pyridinyl)boronic acid452972-10-050 % similar (3-Chloropyridin-4-yl)boronic acid458532-98-450 % similar 1-Pyrenylboronic acid164461-18-147 % 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 Quinoline-4-boronic acid371764-64-6 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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