75706-12-6
Product Name:
Leflunomide
Formula:
C12H9F3N2O2
Synonyms:
5-Methyl-N-[4-(trifluoromethyl) phenyl]-isoxazole-4-carboxamide;5-Methylisoxazole-4-(4-trifluoromethyl)carboxanilide;Leflunomide
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Solid |
---|---|
Color/Form | Crystals from toluene |
Melting Point | 165-166 °C |
Solubility | 21 mg/L (poorly soluble) |
Vapor Pressure | 1.25X10-6 mm Hg at 25 °C /Estimated/ |
LogP | 2.8 |
Henry's Law Constant | Henry's Law constant = 1.23X10-10 atm-cu m/mol at 25 °C /Estimated/ |
Other Experimental Properties | Hydroxyl radical reaction rate constant = 7.33X10-12 cu cm/molc-sec at 25 °C /Estimated/ |
SAFETY INFORMATION
Signal word | Danger |
---|---|
Pictogram(s) |
Skull and Crossbones Acute Toxicity GHS06 |
GHS Hazard Statements |
H301:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. 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. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
Molecular Weight | 270.21 g/mol |
---|---|
XLogP3 | 2.5 |
Hydrogen Bond Donor Count | 1 |
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 | 55.1 Ų |
Heavy Atom Count | 19 |
Formal Charge | 0 |
Complexity | 327 |
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 |
PRODUCT INTRODUCTION
description
Leflunomide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an antiparasitic agent, an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor, a hepatotoxic agent, a prodrug, a pyrimidine synthesis inhibitor, an immunosuppressive agent, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a tyrosine kinase inhibitor. It is a monocarboxylic acid amide, a member of isoxazoles and a member of (trifluoromethyl)benzenes.