2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide
Grundinformationen
- CAS
108605-62-5- Standard-SMILES
CC(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1- InChIKey
UTNUDOFZCWSZMS-UHFFFAOYSA-N- Summenformel
- C12H9F3N2O2
- Durchschnittliche Molmasse
- 270,21 g/mol
- Monoisotopische Masse
- 270,06161202
Namen und Bezeichner
- Bevorzugter Name
- 2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide
- IUPAC
- 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
- Englischer Name
- 2-Cyano-3-hydroxy-N-(4'-trifluoromethylphenyl)-crotone amide
- Summenformel
- C12H9F3N2O2
- Molmasse
- 270.21
Namen und Synonyme
108605-62-52-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamideRefChem:2596202-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamideA77 1726 (E/Z) Mixture(E/Z)-Teriflunomide2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamideTeriflunomide((E/Z) Mixture)Teriflunomide isomer EJ-0100462-Cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-butenamide2-cyano-3-hydroxy-n-[4-(trifluoromethyl)phenyl]-2-butenamide
Weitere Namen anzeigen
TeriflunomideSu 20CS-862AubagioAids013145Aids-013145rac-A77 1626TeriflunoMide, A77 1726
SCHEMBL993119orb1304595SCHEMBL2125968CHEMBL2062101DTXSID301043028HMS3652P03HMS3872M03IEA60562
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 73,1 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 19
- Formalladung
- 0
- Komplexität
- 426
Physikochemische Eigenschaften
- Schmelzpunkt
- 229 · 229-232°C
- Siedepunkt
- 410.8 · 410.8±45.0 °C(Predicted)
- Dichte
- 1.424 · 1.424±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Soluble in DMSO (up to 30 mg/ml), or in Ethanol (up to 5 mg/ml with warming).
- pka
- 5.2 · 5.20±0.50(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White
- Stabilität
- 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20° for up to 3 months.
- Major Application
- pharmaceutical
- InChI
- 1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
- InChIKey
- UTNUDOFZCWSZMS-YFHOEESVSA-N
- SMILES
- O=C(/C(C#N)=C(O)/C)NC1=CC=C(C(F)(F)F)C=C1
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P264, P270, P273, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 2926900005
- risk_code
- 22
- Toxizität
- mouse,LD50,intraperitoneal,100mg/kg (100mg/kg),United States Patent Document. Vol. #5494911,
- hazard_code
- Xn
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 Oral
Chemie und Industrie
Anwendungen
BeschreibungTeriflunomide (Aubagio®), also known as A77 1726, is an immunosupressant marketed by Sanofi for the teatment of multiple sclerosis (MS). Teriflunomide is the active metabolite of leflunomide, used for treatment of patients diagnosed with rheumatoid arthritis, and therefore simultaneously can be used as a treatment for rheumatoid arthritis.Teriflunomide acts as an inhibitor of the mitochondrial enzyme dihydrorotate dehydrogenase, inhibiting pyrimidine formation, and resulting in reduced B and T cell proliferation.
VerwendenThe active metabolite of Leflunomide, 2-Cyano-3-hydroxy-N-(4'-trifluoromethylphenyl)-crotone amide can be used as a potent disease-modifying antirheumatic drug used in the treatment of rheumatoid arthritis.
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国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
成都梓永智研生物科技有限公司
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