{3-[(3,5-dimethoxyphenyl)methoxy]-2,6-difluorophenyl}boronic acid
Product Information
Molecular Formula
C15H15BF2O5
Molecular Weight
324.084
Description
{3-[(3,5-dimethoxyphenyl)methoxy]-2,6-difluorophenyl}boronic acid is a boronic acid derivative commonly used in biomedical research. Notably, it plays a crucial role in the discovery and development of novel anticancer drugs due to its ability to react with organic compounds in Suzuki coupling reactions.
Synonyms
2,6-Difluoro-3-(3',5'-dimethoxybenzyloxy)phenylboronic acid; (3-((3,5-DIMETHOXYBENZYL)OXY)-2,6-DIFLUOROPHENYL)BORONIC ACID; [3-[(3,5-dimethoxyphenyl)methoxy]-2,6-difluorophenyl]boronic acid; 2,6-DIFLUORO-3-(3',5'-DIMETHOXYBENZYLOX&; {3-[(3,5-Dimethoxyphenyl)methoxy]-2,6-difluorophenyl}boronic acid
IUPAC Name
[3-[(3,5-dimethoxyphenyl)methoxy]-2,6-difluorophenyl]boronic acid
SMILES
B(C1=C(C=CC(=C1F)OCC2=CC(=CC(=C2)OC)OC)F)(O)O
InChI
InChI=1S/C15H15BF2O5/c1-21-10-5-9(6-11(7-10)22-2)8-23-13-4-3-12(17)14(15(13)18)16(19)20/h3-7,19-20H,8H2,1-2H3
InChI Key
CKMBETHVNGWKIN-UHFFFAOYSA-N
Safety Information
Hazards
H315-H319-H335
Precautionary Statement
P261-P305 + P351 + P338
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
6
Exact Mass
324.0980601 g/mol
Monoisotopic Mass
324.0980601 g/mol
Topological Polar Surface Area
68.2Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
351
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 |
|---|---|---|
| US-2012149693-A1 | Therapeutic compounds | 2009-05-05 |
| US-9024071-B2 | Therapeutic compounds | 2009-05-05 |
