3-Brom-2-oxopropionsure
BROMOPYRUVIC ACID · 3-BROMO-2-OXOPROPANOIC ACID · 3-bromopyruvate · 3-BROMOPYRUVIC ACID · bromopyruvate · 3-BROMO-2-OXOPROPIONIC ACID · 2-Oxo-3-bromopropanoic acid · beta-bromopyruvicacid
Identifikatoren & physikalische Daten
| CAS No. | 1113-59-3 |
|---|---|
| Summenformel | C3H3BrO3 |
| Durchschnittliche Molmasse | 166,96 g/mol |
| Monoisotopische Masse | 165,92655606 g/mol |
| SMILES | O=C(O)C(=O)CBr |
| InChIKey | PRRZDZJYSJLDBS-UHFFFAOYSA-N |
| PubChem CID | 70684 |
| ChEMBL | CHEMBL177837 |
| ChEBI | CHEBI:131461 |
| EC No. | 214-206-5 |
| DTXSID | DTXSID7040940 |
| Lokaler Name | 3-Brom-2-oxopropionsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 98,4 |
| Schmelzpunkt | 77-82 °C |
| Siedepunkt | 223.4±23.0 °C(Predicted) |
| Dichte | 1.7314 (rough estimate) |
| Brechungsindex | 1.4650 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | water: soluble1g/10 mL, clear, colorlessSoluble in water, dimethyl sulfoxide, ethyl acetate and water. |
| Aggregatzustand | White crystalline solid |
| pKa (Säurekonstante) | 1.84±0.54(Predicted) |
| Farbe | White to Almost white |
| BRN | 1746786 |
| InChI | InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7) |
| InChIKey | PRRZDZJYSJLDBS-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C(=O)CBr |
| CAS Datenbank | 1113-59-3(CAS DataBase Reference) |
| EPA chemische Informationen | Propanoic acid, 3-bromo-2-oxo- (1113-59-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| F | 19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29183000 |
| RTECS-Nr. | UZ0840000 |
| R-Sätze (R) | 34-20/21/22 |
| Gefahrensymbole | C |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 26-36/37/39-45-27 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
Bromopyruvic Acid is a synthetic brominated derivative of pyruvic acid. Bromopyruvic Acid maybe a potential treatment for certain types of cancer as it has shown to be effective at eliminating aggress ive liver tumors.
Herstellung & Synthese
synthetische
Synthesis method of 3-bromopyruvic acid: add a little concentrated sulfuric acid and solvent dichloromethane to pyruvic acid in a reaction flask, add bromine dropwise for about 3.5h and stir, a white precipitate is produced, then continue to stir for 1h, dilute with cyclohexane and petroleum ether, then cool the reaction mixture to get crystals, filter, wash with petroleum ether and dry to get the finished product of 3-bromopyruvic acid.