3-(4-Chlorobenzyloxy)phenylboronic acid

Inquiry

Molecular Formula:

C13H12BClO3

Molecular Weight:

262.50

CAS Number:

870778-90-8

Catalog Number:

870778-90-8

Product Information

Molecular Formula:

C13H12BClO3

Molecular Weight:

262.50

Description

3-(4-Chlorobenzyloxy)phenylboronic acid is a boric acid derivative that exerts a powerful inhibitory effect on pathogenic enzymes and is used in the development of antibacterial drugs.

Synonyms

3-(4'-Chlorobenzyloxy)phenylboronic acid; (3-((4-Chlorobenzyl)oxy)phenyl)boronic acid; [3-[(4-chlorophenyl)methoxy]phenyl]boronic acid; {3-[(4-Chlorophenyl)methoxy]phenyl}boronic acid; (3-((4-Chlorobenzyl)oxy)phenyl)boronicacid; 3-(4(2)-Chlorobenzyloxy)phenylboronic acid

IUPAC Name

[3-[(4-chlorophenyl)methoxy]phenyl]boronic acid

Canonical SMILES

B(C1=CC(=CC=C1)OCC2=CC=C(C=C2)Cl)(O)O

InChI

InChI=1S/C13H12BClO3/c15-12-6-4-10(5-7-12)9-18-13-3-1-2-11(8-13)14(16)17/h1-8,16-17H,9H2

InChI Key

TYILTVKJHDWCKU-UHFFFAOYSA-N

Safety Information

Hazards

H315-H319-H335-H413

Precautionary Statement

P261-P305 + P351 + P338

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

262.0568021 g/mol

Monoisotopic Mass

262.0568021 g/mol

Topological Polar Surface Area

49.7Å²

Heavy Atom Count

Formal Charge

Complexity

244

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
EP-2609089-A1	Selective 17beta-hydroxysteroid dehydrogenase type 1 inhibitors	2010-08-27
EP-2558577-A1	Bi-functional complexes and methods for making and using such complexes	2010-04-16
WO-2011127933-A1	Bi-functional complexes and methods for making and using such complexes	2010-04-16
US-2012149693-A1	Therapeutic compounds	2009-05-05
US-2015315127-A1	Therapeutic compounds	2009-05-05
US-9024071-B2	Therapeutic compounds	2009-05-05
CA-2722772-A1	Benzoimidazoles as prolyl hydroxylase inhibitors	2008-04-28
EP-2294066-A1	Benzoimidazoles as prolyl hydroxylase inhibitors	2008-04-28
EP-2294066-B1	Benzoimidazoles as prolyl hydroxylase inhibitors	2008-04-28
EP-2294066-B9	Benzoimidazoles as prolyl hydroxylase inhibitors	2008-04-28

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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