5-Methyl-N-(3-(trifluoromethyl)phenyl)isoxazole-4-carboxamide
Basic information
- CAS
61643-23-0- Standard SMILES
Cc1oncc1C(=O)Nc1cccc(C(F)(F)F)c1- InChIKey
KBFQQKBZIFSAMY-UHFFFAOYSA-N- Molecular formula
- C12H9F3N2O2
- Average molar mass
- 270.21 g/mol
- Monoisotopic mass
- 270.06161202
Names & identifiers
- Preferred name
- 5-Methyl-N-(3-(trifluoromethyl)phenyl)isoxazole-4-carboxamide
- IUPAC
- 5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
- English name
- Leflunomide 3-Isomer
- Molecular formula
- C12H9F3N2O2
- Molecular weight
- 270.21
Names & synonyms
61643-23-05-Methyl-N-(3-(trifluoromethyl)phenyl)isoxazole-4-carboxamideUNII-G7D26R0ANWG7D26R0ANWLeflunomide impurity C [EP]4-Isoxazolecarboxamide, 5-methyl-N-(3-(trifluoromethyl)phenyl)-DTXSID402106615-Methyl-N-[3-(trifluoromethyl)phenyl]isoxazole-4-carboxamideLEFLUNOMIDE IMPURITY C [EP IMPURITY]Leflunomide Impurity CLEFLUNOMIDE IMPURITY C (EP IMPURITY)RefChem:103171
Show more names
LeflunoMide IMp. E (EP)Leflunomide meta-IsomerLeflunomide impurities1342Leflunomide related substance CLeflunomide USP Related Compound C5-Methyl-N-[3-(trifluoromethyl)phenLeflunomide EP Impurity C Leflunomide USP RC C
DTXCID70133152Leflunomide 3-IsomerLeflunomide EP Impurity C5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide5-methyl-N-[3-(trifluoromethyl)phenyl]-4-isoxazolecarboxamideLeflunomide Imp. C (EP); Leflunomide USP Related Compound C; Leflunomide USP RC C; 5-Methyl-N-[3-(trifluoromethyl)phenyl]isoxazole-4-carboxamide; Leflunomide Related Compound C; Leflunomide Impurity Corb3214139SCHEMBL3673039
Database identifiers
- CAS
61643-23-0- PubChem CID
- 7314718
- DTXSID
DTXSID40210661- UNII
- G7D26R0ANW
- EC Number
- 642-277-6
- Nikkaji
- J1.867.120D
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Melting point
- 106 · 106 - 110℃
- Boiling point
- 285 · 285.0±40.0 °C(Predicted)
- Density
- 1.392 · 1.392±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 11.62 · 11.62±0.70(Predicted)
- color
- White to Off-White
- BRN
- 1083122 · 1083122
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-3-8(5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
- InChIKey
- KBFQQKBZIFSAMY-UHFFFAOYSA-N
- SMILES
- O=C(C1=C(C)ON=C1)NC2=CC=CC(C(F)(F)F)=C2
- FDA UNII
- 7 D26R0ANW · G7D26R0ANW
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2934990002
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Applications
UsesLeflunomide 3-Isomer (Leflunomide EP Impurity C) is a Leflunomide analogue, with potential antiinflammatory and anti-viral activity. Leflunomide (L322750) Impurity E.
UsesLeflunomide analogue, with potential antiinflammatory and anti-viral activity. Leflunomide (L322750) Impurity E.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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