3-BROMOPYRUVIC ACID
3-Bromopyruvic acid
CAS: 1113-59-3
Molecular Formula: C3H3BrO3
3-BROMOPYRUVIC ACID - Names and Identifiers
| Name | 3-Bromopyruvic acid |
| Synonyms | BROMOPYRUVIC ACID Bromopyruvic acid 3-BROMOPYRUVIC ACID 3-Bromopyruvic acid beta-bromopyruvicacid 3-bromo-2-oxopropanoic acid 3-BROMO-2-OXOPROPIONIC ACID 2-Oxo-3-bromopropanoic acid 2-Oxo-3-bromopropionic acid 3-BROMO-2-OXOPROPANOIC ACID |
| CAS | 1113-59-3 |
| EINECS | 214-206-5 |
| InChI | InChI=1/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7) |
| InChIKey | PRRZDZJYSJLDBS-UHFFFAOYSA-N |
3-BROMOPYRUVIC ACID - Physico-chemical Properties
| Molecular Formula | C3H3BrO3 |
| Molar Mass | 166.96 |
| Density | 1.7314 (rough estimate) |
| Melting Point | 77-82°C |
| Boling Point | 223.4±23.0 °C(Predicted) |
| Flash Point | 88.9°C |
| Water Solubility | Soluble in water, dimethyl sulfoxide, ethyl acetate and water. |
| Solubility | water: soluble1g/10 mL, clear, colorless |
| Vapor Presure | 0.0357mmHg at 25°C |
| Appearance | White crystalline solid |
| Color | White to Almost white |
| BRN | 1746786 |
| pKa | 1.84±0.54(Predicted) |
| Storage Condition | 2-8°C |
| Refractive Index | 1.4650 (estimate) |
| Physical and Chemical Properties | 3-bromopyruvate is a white solid, m. P. 64-67 °c. Insoluble in water. |
3-BROMOPYRUVIC ACID - Risk and Safety
| Hazard Symbols | C - Corrosive |
| Risk Codes | R34 - Causes burns R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S27 - Take off immediately all contaminated clothing. |
| UN IDs | UN 3261 8/PG 2 |
| WGK Germany | 3 |
| RTECS | UZ0840000 |
| FLUKA BRAND F CODES | 19-21 |
| TSCA | Yes |
| HS Code | 29183000 |
| Hazard Note | Corrosive |
| Hazard Class | 8 |
| Packing Group | II |
3-BROMOPYRUVIC ACID - Reference Information
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| biological activity | 3-Bromopyruvic acid is a hexokinase II (HXK II) inhibitor, it is an effective antitumor agent against liver cancer cells. |
| Cell Line: | MCF-7 and MDA-MB-231 cells |
| Concentration: | 40, 80, 160 or 320 µM |
| Incubation Time: | 24 hours |
| Result: | 3-Bromopyruvate (80 and 160 µmol/l) and TRAIL (400 ng/ml) significantly inhibited cell viability. Showed antitumor efficacy in tumor xenografts. |
| Animal Model: | Female nude mice (BALB/c; 4-5-weeks old and 18-20 g) |
| Dosage: | 8 mg/kg |
| Administration: | I.p.; every 4 days for 28 days |
| Use | 3-bromopyruvate is an intermediate of the fungicide thiabendazole. affinity labeling of cysteine residues; Cross-linker between nucleic acid and protein |
| production method | the preparation method is to add a small amount of concentrated sulfuric acid and solvent dichloromethane to the pyruvic acid, bromine was added dropwise for about 3.5h and stirred, and a white precipitate was produced. Stirring was continued for another 1h, diluted with cyclohexane and petroleum ether, and then the reaction mixture was cooled to obtain crystals, filtered, the product was obtained by washing with petroleum ether and drying. |
| category | toxic substances |
| toxicity grade | high toxicity |
| Acute toxicity | intraperitoneal-mouse LD50: 72 mg/kg |
| flammability hazard characteristics | thermal decomposition of toxic bromide vapor |
| storage and transportation characteristics | The warehouse is ventilated and dried at low temperature; Stored separately from food raw materials |
| fire extinguishing agent | foam, dry powder, carbon dioxide, water mist |
Last Update：2024-04-09 02:00:04
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