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Sodium dichloroacetate

Sodium dichloroacetate structure

CAS No:
2156-56-1
Formula:
C2H2Cl2O2.Na
Chemical Name:
Sodium dichloroacetate
Synonyms:
Acetic acid,2,2-dichloro-,sodium salt (1:1);Acetic acid,dichloro-,sodium salt;Sodium dichloroacetate;Dichloroacetic acid sodium salt;CPC 211;Ceresine;DCA
Categories:
Organic Chemistry > Organometalate

Description

Sodium dichloroacetate is a metabolic regulator in cancer cells' mitochondria with anticancer activity. Sodium dichloroacetate inhibits PDHK, resulting in decreased lactic acid in the tumor microenvironment. Sodium dichloroacetate increases reactive oxygen species (ROS) generation and promotes cancer cell apoptosis. Sodium dichloroacetate also works as NKCC inhibitor[1].

Sodium Dichloroacetate is the sodium salt of dichloroacetic acid with potential antineoplastic activity. Dichloroacetate ion inhibits pyruvate dehydrogenase kinase, resulting in the inhibition of glycolysis and a decrease in lactate production. This agent may stimulate apoptosis in cancer cells by restoring normal mitochondrial-induced apoptotic signaling.|A derivative of ACETIC ACID that contains two CHLORINE atoms attached to its methyl group.

Sodium dichloroacetate Basic Attributes

Molecular Weight：

150.92

Exact Mass：

149.925125

EC Number：

218-461-3

UNII：

42932X67B5

DSSTox ID：

DTXSID8037207

NCI Thesaurus Code：

C73591

HScode：

2942000000

Characteristics

PSA：

40.1

XLogP3：

0.92

Appearance：

White Powder

Density：

1.56

Melting Point：

198 °C (dec.)(lit.)

Boiling Point：

194°C

Water Solubility：

soluble in cold water

Storage Conditions：

Desiccate at RT

Vapor Pressure：

Vapour pressure, Pa at 20°C: 19

Vapor Density：

Relative vapour density (air = 1): 4.4

Safety Information

Packing level：

Hazard category：

Transport codes：

2811

wgk germany：

hazard class code：

36/37/38-40

safety instructions：

26-37/39-36-36/37

RTECS Number：

AG9275000

Marks：

Xi,Xn

Storage features：

Separated from metals, combustible substances, reducing agents, strong oxidants, strong bases and food and feedstuffs. Well closed. Ventilation along the floor.

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P281-P305 + P351 + P338

Hazard Statements：

H315-H319-H335-H351

GHS Classification：

|Warning|H315 (98.08%): Causes skin irritation [Warning Skin corrosion/irritation]|P201, P202, P261, P264, P271, P280, P281, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 86 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

Acid, Bichloroacetic

Sodium dichloroacetate Use and Manufacturing

Methods of Manufacturing

A solution of Cl2CHCO2H (135 μL, 1.64 mmol) in H2O (2 mL) was treated with 1.00 M NaOH(1.60 mL, 1.60 mmol) and stirred at room temperature for 2 hours. Volatiles were then removedunder vacuum and the yellowish residue was suspended in acetone. The suspension was filtered andthe resulting colorless solid was washed with acetone and dried under vacuum. Yield: 227 mg, 96percent.

Uses

Sodium dichloroacetate (DCA) is a mitochondrial pyruvate dehydrogenase kinase inhibitor, and is an orally absorbable small molecular compound for MELAS syndrome, and children with congenital lactic acidosis and other diseases that are treated in the clinic. Recent studies had found that DCA acts as a potential vasoprotective agent by inhibiting PDK2 and reducing coronary endarterium proliferation. Further, DCA promotes brain regeneration after cerebral ischemia, which indicates that DCA might play an important role in VD.
Treatment of neurologic injury (pyruvate dehydrogenase activator).

Use Classification：

Human drugs -> Rare disease (orphan)

Computed Properties

Molecular Weight:150.92
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:149.9251289
Monoisotopic Mass:149.9251289
Topological Polar Surface Area:40.1
Heavy Atom Count:7
Complexity:64.7
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes

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