HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Hydroxyphenylbrenztraubensure
3-(4-HYDROXYPHENYL)-2-OXOPROPANOIC ACID · Hydroxyphenylpyruvic acid · 3-(4-Hydroxyphenyl)pyruvate · P-HYDROXYPHENYLPYRUVIC ACID · Tyrosine metabolism · 4-Hydroxyphenylpyruvate · Testacid · TAUTOMERASE
Identifikatoren & physikalische Daten
| CAS No. | 156-39-8 |
|---|---|
| Summenformel | C9H8O4 |
| Durchschnittliche Molmasse | 180,16 g/mol |
| Monoisotopische Masse | 180,04225874 g/mol |
| SMILES | O=C(O)C(=O)Cc1ccc(O)cc1 |
| InChIKey | KKADPXVIOXHVKN-UHFFFAOYSA-N |
| PubChem CID | 979 |
| ChEMBL | CHEMBL607712 |
| ChEBI | CHEBI:15999 |
| EC No. | 205-852-9 |
| DTXSID | DTXSID80166017 |
| Lokaler Name | 4-Hydroxyphenylbrenztraubensure |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 204 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Angular frequency |
| Schmelzpunkt | 219 - 220 °C219-220 °C (dec.) (lit.) |
| Physical Description | Solid |
| Collision Cross Section | 145.75 Ų [M-H]- [CCS Type: DTMethod: stepped-field]147.1 Ų [M-H]- |
| Siedepunkt | 272.96°C (rough estimate) |
| Dichte | 1.2933 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | ethanol: soluble50mg/mLslightly soluble |
| Aggregatzustand | crystalline |
| pKa (Säurekonstante) | 2.50±0.54(Predicted) |
| Farbe | off-white to tan |
| BRN | 2691632 |
| Stabilität | Hygroscopic |
| InChI | 1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) |
| InChIKey | KKADPXVIOXHVKN-UHFFFAOYSA-N |
| SMILES | OC(=O)C(=O)Cc1ccc(O)cc1 |
| CAS Datenbank | 156-39-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenepropanoic acid, 4-hydroxy-«alpha»-oxo-(156-39-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189900 |
| RTECS-Nr. | UZ1000000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
4-Hydroxyphenylpyruvic Acid is general organic reagent used in the synthesis of latifolicinin A analogs as inhibitors of breast cancer. Also used in the preparation of amperometric biosensors for β-triketone herbicides based on hydroxyphenylpyruvate.