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Bromopyruvic acid

Bromopyruvic acid structure

CAS No:
1113-59-3
Formula:
C3H3BrO3
Chemical Name:
Bromopyruvic acid
Synonyms:
Propanoic acid,3-bromo-2-oxo-;Pyruvic acid,bromo-;3-Bromo-2-oxopropanoic acid;Bromopyruvic acid;β-Bromopyruvic acid;3-Bromopyruvic acid;3-Bromopyruvate;NSC 11731;NSC 62343;3-Bromo-2-oxo-propionic acid
Categories:
Agrochemicals > Pesticide Intermediates

Description

Off-white solidChEBI: 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

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.

Bromopyruvic acid Basic Attributes

Molecular Weight：

166.96

Exact Mass：

166.96

EC Number：

214-206-5

UNII：

63JMV04GRK

NSC Number：

62343|11731

DSSTox ID：

DTXSID7040940

HScode：

29183000

Characteristics

PSA：

54.4

XLogP3：

0.5

Appearance：

white to pale yellow crystalline powder

Density：

1.7314 (rough estimate)

Melting Point：

59 °C

Boiling Point：

223.4±23.0 °C(Predicted)

Flash Point：

88.9±22.6 °C

Refractive Index：

1.4650 (estimate)

Water Solubility：

water: soluble 1g/10 mL, clear, colorless;soluble in water, dimethyl sulfoxide, ethyl acetate and water.

Storage Conditions：

2-8ºC

Vapor Pressure：

0.0357mmHg at 25°C

Safety Information

Packing level：

Hazard category：

Transport codes：

UN 3261 8/PG 2

wgk germany：

hazard class code：

safety instructions：

26-36/37/39-45-27

RTECS Number：

UZ0840000

Marks：

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H314

GHS Classification：

|Danger|H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|Aggregated GHS information provided by 47 companies from 5 notifications to the ECHA C&L Inventory.

Drug Information

MeSH：

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. (See all compounds classified as Affinity Labels.)|Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

MeSH Entry Terms：

3-bromopyruvate

Bromopyruvic acid Use and Manufacturing

Uses

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.

Manufacturing Info：

Propanoic acid, 3-bromo-2-oxo-: ACTIVE

Computed Properties

Molecular Weight:166.96
XLogP3:0.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:165.92656
Monoisotopic Mass:165.92656
Topological Polar Surface Area:54.4
Heavy Atom Count:7
Complexity:98.4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Toluene

Cyclohexane

Acetylacetone

Sulfuric acid

PETROLEUM ETHER

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