4-Methylthiazole-5-carboxylic acid
Grundinformationen
- CAS
20485-41-0- Standard-SMILES
Cc1ncsc1C(=O)O- InChIKey
ZGWGSEUMABQEMD-UHFFFAOYSA-N- Summenformel
- C5H5NO2S
- Durchschnittliche Molmasse
- 143,17 g/mol
- Monoisotopische Masse
- 143,0040994
Überblick
4-Methyl-thiazole-5-carboxylic acid is an aromatic carboxylic acid and a member of thiazoles.
Namen und Bezeichner
- Bevorzugter Name
- 4-Methylthiazole-5-carboxylic acid
- IUPAC
- 4-methyl-1,3-thiazole-5-carboxylic acid
- Englischer Name
- 4-Methylthiazole-5-carboxylic acid
- Summenformel
- C5H5NO2S
- Molmasse
- 143.16
Namen und Synonyme
4-Methylthiazole-5-carboxylic acidRefChem:53797120485-41-04-Methyl-1,3-thiazole-5-carboxylic acid4-Methyl-5-thiazolecarboxylic acid5-Thiazolecarboxylic acid, 4-methyl-4-Methyl-thiazole-5-carboxylic acidMFCD00626872BRN 01207454-Methyl-1,3-thiazole-5-carboxylic Acid; 4-Methyl-5-thiazolecarboxylic Acid4-methylthiazole-5-carboxylicacid4-Methyl-5-thiazole carboxylic acid
Weitere Namen anzeigen
TIMTEC-BB SBB010167CHEMBRDG-BB 4402151IFLAB-BB F2124-02224-METHYLTHIAZOLE-5-CARBOXYLATEisoquinolin-5-yl-5-boronic acid5-Carboxy-4-methyl-1,3-thiazole4-methyl-5-thiazolecarboxylicaci4-methyl-5-thiazolecarboxylicacid4-METHYL-1,3-THIAZOLE-5-CARBOXYLIC
4-27-00-04008 (Beilstein Handbook Reference)MLS000715426SCHEMBL192563orb3030557SCHEMBL2440626SCHEMBL7962955CHEMBL1402698DTXSID00174452
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 78,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 128
Physikochemische Eigenschaften
- Schmelzpunkt
- 287 °C · 287 °C (dec.) (lit.)
- Siedepunkt
- 303.6 · 303.6±22.0 °C(Predicted)
- Dichte
- 1.338 · 1.338 (estimate)
- Brechungsindex
- 1.548 · 1.5480 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- DMSO
- Aggregatzustand
- solid
- pka
- 1.16 · 1.16±0.31(Predicted)
- Farbe
- Off-White
- InChI
- 1S/C5H5NO2S/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)
- InChIKey
- ZGWGSEUMABQEMD-UHFFFAOYSA-N
- SMILES
- Cc1ncsc1C(O)=O
- CAS Datenbank
- 20485 · 20485-41-0(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
Warning
H317 (95.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Sens. 1 (95.9%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29341000
- RTECS-Nr.
- XJ3680000
- risk_code
- 43-36/37/38
- hazard_code
- Xi
- safety_code
- 37/39-26
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Skin Sens. 1
Chemie und Industrie
Anwendungen
Verwenden4-Methylthiazole-5-carboxylic acid is used as a reagent to synthesize thiazolylimidazolidinone compounds that act as Stearoyl-CoA desaturase-1 (SCD1) inhibitors. These SCD1 inhibitors are used in the treatment of metabolic diseases. 4-Methylthiazole-5-carboxylic acid is also used as a reagent to synthesize 4-Methyl-5-formylthiazole, an important intermediate in the synthesis of Cefditoren pivoxil (C242700).
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