5-Thiazolecarboxylic acid, 2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-, ethyl ester
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Grundinformationen
- CAS
160844-75-7- Standard-SMILES
CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C- InChIKey
OGAZOYHQFBSRMC-UHFFFAOYSA-N- Summenformel
- C18H20N2O3S
- Durchschnittliche Molmasse
- 344,4 g/mol
- Monoisotopische Masse
- 344,11946368
Namen und Bezeichner
- Bevorzugter Name
- 5-Thiazolecarboxylic acid, 2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-, ethyl ester
- IUPAC
- ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
- Englischer Name
- Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate
- Summenformel
- C18H20N2O3S
- Molmasse
- 344.43
Namen und Synonyme
5-Thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl esterEC 927-913-5Ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate5-Thiazolecarboxylic acid, 2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-, ethyl esterEthyl 2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-5-thiazolecarboxylateRefChem:537960927-913-5160844-75-7Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylateethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylateEthyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylateMFCD09833701
Weitere Namen anzeigen
2-[3-cyano-4-(2-Methylpropoxy)phenyl]-4-Methyl-5-Thiazolecarboxylic acid ethyl esterFebuxostat Ethyl EsterFebuxostat Impurity 15/Febuxostat Ethyl Ester/Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylateFebuxostat-7FEBUXOSTAT INT N-1Non-Bust Impurity 23Febuxostat Impurities3ethyl ester of febuxostat
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 4,6
- Polarare Oberfläche (TPSA)
- 100 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 24
- Formalladung
- 0
- Komplexität
- 476
Physikochemische Eigenschaften
- Schmelzpunkt
- 176 °C · 176 °C
- Siedepunkt
- 497.1 · 497.1±55.0 °C(Predicted)
- Dichte
- 1.22 · 1.22
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly, Heated), Methanol (Very Slightly, Heated)
- Aggregatzustand
- Solid
- pka
- 1.02 · 1.02±0.10(Predicted)
- Farbe
- White to Off-White
- InChI
- InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3
- InChIKey
- OGAZOYHQFBSRMC-UHFFFAOYSA-N
- SMILES
- S1C(C(OCC)=O)=C(C)N=C1C1=CC=C(OCC(C)C)C(C#N)=C1
- CAS Datenbank
- 160844 · 160844-75-7(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.
Warning
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (40%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (40%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 3 of 5 reports by companies.；There are 2 notifications provided by 2 of 5 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 18-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10491
Hazard Classes and CategoriesAcute Tox. 4 (20%)；Acute Tox. 4 (20%)；Skin Irrit. 2 (40%)；Eye Irrit. 2 (40%)；Acute Tox. 4 (20%)
Regulatorische Informationen
Regulatory Information
Chemie und Industrie
Anwendungen
VerwendenEthyl 2-(3-Cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate is an impurity of Febuxostat (F229000), a xanthine oxidase/xanthine dehydrogenase inhibitor. Used for treatment of hyperuricemia and chronic gout. 40-120 mg/day febuxostat was proven effective in lowering serum urate levels when administered to manage hyperuricemia in patients with gout.
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