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Leflunomide

CAT: 0127-BUP15817-05Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-BUP15817-05Size:1 g
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CAS Number
75706-12-6
Synonyms
SU101, RS-34821, HWA486
Purity
=98%
Smiles
CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F

Chemical Information

Leflunomide

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 an antiparasitic agent, a non-steroidal anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a tyrosine kinase inhibitor, a prodrug, a hepatotoxic agent, an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor and a pyrimidine synthesis inhibitor. It is a monocarboxylic acid amide, a member of isoxazoles and a member of (trifluoromethyl)benzenes.

CAS Number75706-12-6
PubChem CID3899
IUPAC Name5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21
XLogP2.5
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity327
SMILES
CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
InChIKey
VHOGYURTWQBHIL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Leflunomide
CAS: 75706-12-6
CID: 3899
Formula: C12H9F3N2O2
MW: 270.21
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.21
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass270.06161202
Monoisotopic Mass270.06161202
Topological Polar Surface Area55.1 Ų
Heavy Atom Count19
Formal Charge0
Complexity327
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
255673Leflunomide

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