4-Isoquinolineboronic acid

C₉H₈BNO₂CAS 192182-56-2172.98 g/mol

Open in Covalent MOL file

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

Identifiers

CAS number

192182-56-2

SMILES

B(C1=CN=CC2=CC=CC=C12)(O)O

InChIKey

GDTOUTKTCGPAGY-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Isoquinoline-4-boronic acid

Work with 4-Isoquinolineboronic 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 acid13922-41-359 % similar 4-Bromoisoquinoline1532-97-447 % similar 4-Isoquinolinamine23687-25-447 % similar B-(4-Fluoro-1-naphthalenyl)boronic acid182344-25-840 % similar 5-Hydroxyisoquinoline2439-04-540 % similar B-(4-Chloro-3-pyridinyl)boronic acid452972-10-040 % similar 4-Nitroisoquinoline36073-93-539 % similar 2-Chloroquinoline-3-boronic acid128676-84-638 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Quinolineboronic acid191162-39-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook