| Pubchem ID | 57497356 |
|---|---|
| CAS | 9010-66-6 |
| IUPAC name | [3,5-difluoro-4-(pyrrolidine-1-carbonyl)phenyl]boronic acid |
| Synonyms | - |
| Categories | Anticaking agent |
| SMILES | B(C1=CC(=C(C(=C1)F)C(=O)N2CCCC2)F)(O)O |
| InCheykey | InChI=1S/C11H12BF2NO3/c13-8-5-7(12(17)18)6-9(14)10(8)11(16)15-3-1-2-4-15/h5-6,17-18H,1-4H2 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 255.028 | 2 | 5 | 2 | 60.8 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Slightly Soluble | Weaker / Non binder | Medium | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |