HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 270010Erstellt: 3. November 2026
4-Phenyl-1,2,3-thiadiazole
BUTTPARK 91\16-70 · 4-phenylthiadiazole · 4-Phenyl-1,2,3-thiadiazole · 1,2,3-Thiadiazole, 4-phenyl- · 4-Phenyl-1,2,3-thiadiazole ,98%
https://huagongshe.com/de/chemical/270010
Identifikatoren & physikalische Daten
| CAS No. | 25445-77-6 |
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| Summenformel | C8H6N2S |
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| Durchschnittliche Molmasse | 162,21 g/mol |
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| Monoisotopische Masse | 162,02516937 g/mol |
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| SMILES | c1ccc(-c2csnn2)cc1 |
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| InChIKey | AWPNFXRMNNPKDW-UHFFFAOYSA-N |
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| PubChem CID | 270010 |
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| ChEMBL | CHEMBL341811 |
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| EC No. | 636-735-4 |
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| DTXSID | DTXSID50296830 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
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| Polarare Oberfläche (TPSA) | 54 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 11 |
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| Formalladung | 0 |
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| Komplexität | 123 |
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| LogP (Verteilungskoeffizient) | 2.42 |
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| Schmelzpunkt | 78°C |
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| Siedepunkt | 100°C 1,5mm |
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| Dichte | 1.241±0.06 g/cm3(Predicted) |
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| Flammpunkt | 100°C/1.5mm |
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| Lagerbedingungen | Store at -20°C |
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| Löslichkeit | DMF: 3 mg/mlDMSO: 30 mg/mlDMSO:PBS (pH 7.2) (1:1): 0.5 mg/mlEthanol: 10 mg/ml |
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| Aggregatzustand | A crystalline solid |
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| pKa (Säurekonstante) | -4.23±0.22(Predicted) |
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| BRN | 119480 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| Zollcode | 29420000 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 22-24/25 |
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| Gefahrenklasse | IRRITANT |
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Anwendungen & Verwendung
Beschreibung
Cytochrome P450 (CYP450) enzymes are a superfamily of oxidative catalysts important in the biosynthesis and metabolism of a wide range of endogenous molecules as well as the metabolism of xenobiotics. For example, CYP2B4 metabolizes substituted amines, CYP2E1 metabolizes various alcohols and halogenated alkenes, and CYP1A2 catalyzes the oxygenation of aromatic compounds and polycyclic hydrocarbons. 4-phenyl-1,2,3-Thiadiazole is, at 100 μM, a selective inhibitor of certain CYP450 enzymes (CYP2B4, CYP2E1), but not others (CYP1A2), with inactivation occurring in a mechanism-based manner. 1,2,3-Thiadiazole compounds and their derivatives, including 4-phenyl-1,2,3-thiadiazole, are also commonly used as fungicides, herbicides, and plant growth regulators.
