108605-62-5
Product Name:
2-Cyano-3-hydroxy-N-(4'-trifluoromethylphenyl)-crotone amide
Formula:
C12H9F3N2O2
Synonyms:
(Z)-2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2-butenamide;Flucyamide;N-(4-Trifluoromethylphenyl)-2-cyano-3-hydroxycrotoamide;SU 20
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CHEMICAL AND PHYSICAL PROPERTIES
| Solubility | Soluble in DMSO (practically insoluble in water). |
|---|
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06 |
| GHS Hazard Statements |
H301:Acute toxicity,oral |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. P405:Store locked up. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 270.21 g/mol |
|---|---|
| XLogP3 | 3.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 270.06161202 g/mol |
| Monoisotopic Mass | 270.06161202 g/mol |
| Topological Polar Surface Area | 73.1 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 426 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Teriflunomide is an enamide obtained by formal condensation of the carboxy group of (2Z)-2-cyano-3-hydroxybut-2-enoic acid with the anilino group of 4-(trifluoromethyl)aniline. Used for the treatment of relapsing forms of multiple sclerosis and rheumatoid arthritis. It has a role as an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor, a tyrosine kinase inhibitor, a hepatotoxic agent, a drug metabolite and a non-steroidal anti-inflammatory drug. It is a nitrile, an enol, an aromatic amide, an enamide, a member of (trifluoromethyl)benzenes and a secondary carboxamide.
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