Grundinformationen
- Standard-SMILES
O=C(O)C(=O)CBr- InChIKey
PRRZDZJYSJLDBS-UHFFFAOYSA-N- Summenformel
- C3H3BrO3
- Durchschnittliche Molmasse
- 166,96 g/mol
- Monoisotopische Masse
- 165,92655606
Überblick
3-bromopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug. It has a role as an alkylating agent and an antineoplastic agent. It is a 2-oxo monocarboxylic acid and an organobromine compound. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-bromopyruvate.
Namen und Bezeichner
- Bevorzugter Name
- Bromopyruvic Acid
- IUPAC
- 3-bromo-2-oxopropanoic acid
- Lokaler Name
- 3-Brom-2-oxopropionsure
- Englischer Name
- 3-Bromopyruvic acid
- Summenformel
- C3H3BrO3
- Molmasse
- 166.96
Namen und Synonyme
bromopyruvic acid3-bromopyruvic acid1113-59-33-bromo-2-oxopropanoic acidbromopyruvate3-Bromo-2-oxopropionic acid63JMV04GRKDTXSID7040940NSC-11731NSC-62343CHEBI:1314613-BrPA cpd
Weitere Namen anzeigen
2-Oxo-3-bromopropanoic acidbeta-bromopyruvicacidNSC 11731NSC 62343
RefChem:499406DTXCID5020940214-206-53-bromopyruvatePyruvic acid, bromo-Propanoic acid, 3-bromo-2-oxo-3-bromopyruvicacidMFCD00002587
Datenbank-Bezeichner
- CAS
1113-59-3- PubChem CID
- 70684
- DTXSID
DTXSID7040940- ChEMBL
CHEMBL177837- ChEBI
CHEBI:131461- UNII
- 63JMV04GRK
- EC Number
- 214-206-5
- Nikkaji
- J138.327B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 54,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 98,4
Physikochemische Eigenschaften
- Schmelzpunkt
- 77 · 77-82 °C
- Siedepunkt
- 223.4 · 223.4±23.0 °C(Predicted)
- Dichte
- 1.7314 · 1.7314 (rough estimate)
- Brechungsindex
- 1.465 · 1.4650 (estimate)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 1 g/10 · water: soluble1g/10 mL, clear, colorless
- Aggregatzustand
- White crystalline solid
- pka
- 1.84 · 1.84±0.54(Predicted)
- Farbe
- White to Almost white
- Wasserlöslichkeit
- Soluble in water, dimethyl sulfoxide, ethyl acetate and water.
- BRN
- 1746786 · 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 · 1113-59-3(CAS DataBase Reference)
- EPA chemische Informationen
- 3 · Propanoic acid, 3-bromo-2-oxo- (1113-59-3)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H314 (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.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Sicherheitsdaten
- F
- 19-21
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29183000
- RTECS-Nr.
- UZ0840000
- risk_code
- 34-20/21/22
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-27
- hazard_class
- 8
- packing_group
- II
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Analogs of those substrates or compounds which bind naturally at the active sites of proteins, enzymes, antibodies, steroids, or physiological receptors. These analogs form a stable covalent bond at the binding site, thereby acting as inhibitors of the proteins or steroids.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Verwendung und Herstellung
General Manufacturing InformationPropanoic acid, 3-bromo-2-oxo-: ACTIVE
Anwendungen
VerwendenBromopyruvic 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.
Darstellung
synthetischeSynthesis 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.
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Ergänzende Hinweise
DefinitionChEBI: 3-bromopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug It has a role as an alkylating agent and an antineoplastic agent. It is a 2-oxo monocarboxylic acid and an organobromine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-bromopyruvate.
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