3-(4-Chlorobenzyloxy)phenylboronic acid
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
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
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
262.0568021 g/mol
Monoisotopic Mass
262.0568021 g/mol
Topological Polar Surface Area
49.7Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
244
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
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 |
