CAS Number1113-59-3
Synonyms3-Bromo-2-oxopropanoic acid; 3-BROMOPYRUVIC ACID HYDRATE; EINECS 214-206-5; 3-Bromo-2-oxopropionic Acid; 3-BROMOPYRUVICACID(3-BROMOPYRUVATE); 3-BROMO-2-OXOPROPANOICACID; 3-BromopYHuvic acid; 3-Bromopyruvicacid; BROMOPYRUVIC ACID/3-BROMO-2-OXOPROPIONIC ACID; BROMOPYRUVICACID; MFCD00002587; 3-Bromopyruvic acid; 3-BROMO-2-OXO-PROPIONIC ACID
Molecular FormulaBrCH2COCOOH
Molecular Weight166.96
Purity≥98.0%
Density2.0±0.1 g/cm3
Boiling Point223.4±23.0 °C at 760 mmHg
Melting Point77-82 °C
Appearance(Powder or Crystals or Flakes)
EINECS214-206-5
Symbol
Signal WordWarning
| Chemical & Physical Properties | |
|---|---|
| CAS Number | 1113-59-3 |
| Catalog No. | 2A-9026142 |
| Chinese Name | 3-溴丙酮酸 |
| Synonyms | 3-Bromo-2-oxopropanoic acid; 3-BROMOPYRUVIC ACID HYDRATE; EINECS 214-206-5; 3-Bromo-2-oxopropionic Acid; 3-BROMOPYRUVICACID(3-BROMOPYRUVATE); 3-BROMO-2-OXOPROPANOICACID; 3-BromopYHuvic acid; 3-Bromopyruvicacid; BROMOPYRUVIC ACID/3-BROMO-2-OXOPROPIONIC ACID; BROMOPYRUVICACID; MFCD00002587; 3-Bromopyruvic acid; 3-BROMO-2-OXO-PROPIONIC ACID |
| Molecular Formula | BrCH2COCOOH |
| Molecular Weight | 166.96 |
| Purity | ≥98.0 |
| Density | 2.0±0.1 g/cm3 |
| Boiling Point | 223.4±23.0 °C at 760 mmHg |
| Melting Point | 77-82 °C |
| Appearance | (Powder or Crystals or Flakes) |
| Storage Condition | Sealed and refrigerated |
| Packaging | II |
| Application | 3-Bromopyruvic acid is a hexokinase II (hexokinase II) inhibitor and an effective anti-tumor agent against liver cancer cells. |
| EINECS | 214-206-5 |
| PubChem ID | 57647568 |
| MDL Number | MFCD00002587 |
| SMILES | OC(=O)C(=O)CBr |
| InChI | 1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7) |
| InChI Key | PRRZDZJYSJLDBS-UHFFFAOYSA-N |
| Beilstein/REAXYS | 1746786 |
| NACRES Code | NA.22 |
| UNSPSC | 12352100 |
| Hazard Symbols | 8 |
| MSDS | msds/26142_1_1113_59_3.pdf |
| Bioactivity | 3-Bromopyruvic acid is a hexokinase II inhibitor, is an effective antitumor agent on the hepatoma cells.Target: hexokinase II in vitro: 3-BrPA dissociates HK II from this complex, causing cell death, and thus, having an anti-tumor effect. In vitro treatment of cells with 3-BrPA significantly inhibited their growth, as evaluated by MTT assay and adenosine triphosphate-tumor chemosensitivity assay (ATP-TCA). [1] 3-Bromopyruvic acid (3-BP) is a glycolytic inhibitor and a promising anticancer compound, induces oxidative stress and depletes cells of glutathione (GSH). [2]in vivo: 3-BrPA treatment (50 mg/kg ip. daily, 6 days/week for three weeks) is effective in the animal model by attenuating tumor growth and causing tumor necrosis. Toxic signs were not observed. The acute toxicity study provided an LD50 of 191.7 mg/kg for 3-BrPA. [1] Related Catalog Signaling Pathways >> Metabolic Enzyme/Protease >> Hexokinase Research Areas >> Cancer References [1]. Gong L, et al. 3-Bromopyruvic acid, a hexokinase II inhibitor, is an effective antitumor agent on the hepatoma cells : in vitro and in vivo findings. Anticancer Agents Med Chem. 2014 Jun;14(5):771-6. [2]. Sadowska-Bartosz I, et al. Anticancer agent 3-bromopyruvic acid forms a conjugate with glutathione. Pharmacol Rep. 2016 Apr;68(2):502-5. Chemical & Physical Properties Density 2.0±0.1 g/cm3 Boiling Point 223.4±23.0 °C at 760 mmHg Melting Point 77-82 °C Molecular Formula C3H3BrO3 Molecular Weight 166.958 Flash Point 88.9±22.6 °C Exact Mass 165.926544 PSA 54.37000 LogP -0.54 Vapour Pressure 0.0±0.9 mmHg at 25°C Index of Refraction 1.521 InChIKey PRRZDZJYSJLDBS-UHFFFAOYSA-N SMILES O=C(O)C(=O)CBr |
| Use of | Properties Articles33 Name Bromopyruvic acid Synonym More Synonyms 3-Bromopyruvic acid Biological Activity Related Catalog Signaling Pathways >> Metabolic Enzyme/Protease >> Hexokinase Research Areas >> Cancer References [1]. Gong L, et al. 3-Bromopyruvic acid, a hexokinase II inhibitor, is an effective antitumor agent on the hepatoma cells : in vitro and in vivo findings. Anticancer Agents Med Chem. 2014 Jun;14(5):771-6. [2]. Sadowska-Bartosz I, et al. Anticancer agent 3-bromopyruvic acid forms a conjugate with glutathione. Pharmacol Rep. 2016 Apr;68(2):502-5. Chemical & Physical Properties Molecular Formula C3H3BrO3 Exact Mass 165.926544 PSA 54.37000 LogP -0.54 Index of Refraction 1.521 InChIKey PRRZDZJYSJLDBS-UHFFFAOYSA-N SMILES O=C(O)C(=O)CBr |
| Transport Info | Shipping Name: UN |
| MSDS Transport Info | Module 14. Shipping information 14.1 UN dangerous goods number European Land Transport Danger Regulations: 3261 International Maritime Transport Danger Regulations: 3261 International Air Transport Danger Regulations: 3261 14.2 United Nations shipping name European Land Transport Dangerous Regulations: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (3-Bromo-2-oxopropionic acid) IMDG Code: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (3-Bromo-2-oxopropionic acid) International air transport hazard regulations: Corrosive solid, acidic, organic, n.o.s. (3-Bromo-2-oxopropionic acid) 14.3 Transport hazard categories European Dangerous Regulations for land transport: 8 International Dangerous Regulations for sea transport: 8 International Dangerous Regulations for air transport: 8 14.4 Package group European Dangerous Regulations for land transport: II International Dangerous Regulations for sea transport: II International Dangerous Regulations for air transport: II 14.5 Environmental hazards European Land Transport Danger Regulations: No International Maritime Danger Regulations International Air Transport Danger Regulations: No Marine pollutants (yes/no): No 14.6 Special reminder to users No data available |
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