Thenoyltrifluoroacetone
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Thenoyltrifluoroacetone
structure -
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CAS No:
326-91-0
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Formula:
C8H5F3O2S
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Chemical Name:
Thenoyltrifluoroacetone
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Synonyms:
1,3-Butanedione,4,4,4-trifluoro-1-(2-thienyl)-;4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedione;2-Thenoyltrifluoroacetone;TTA;TTB;Thenoyltrifluoroacetone;1-Thenoyl-3,3,3-trifluoroacetone;1,1,1-Trifluoro-4-(2-thienyl)-2,4-butanedione;1,1,1-Trifluoro-3-(2-thenoyl)acetone;α-Thenoyltrifluoroacetone;3,3,3-Trifluoro-1-(2-thenoyl)acetone;TTFA;TTA (extractant);Thenoyltrifluoroacetylacetone;3-(2-Thienoyl)-1,1,1-trifluoroacetone;NSC 405702;NSC 405703;NSC 405704;NSC 405705;NSC 405706;NSC 66544;4-(2-Thienyl)-1,1,1-trifluoro-2,4-butanedione;2-(4,4,4-Trifluoroacetoacetyl)thiophene;1-(2-Thienyl)-4,4,4-trifluorobutane-1,3-dione;1-(2-Thienyl)-4,4,4-trifluoro-1,3-butanedione;4,4,4-Trifluoro-1-(thiophen-2-yl)butane-1,3-dione;365439-57-2;2122854-03-7
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CAS No:
Description
light yellow to beige to brown crystalline powder,
Thenoyltrifluoroacetone is a chelating agent and inhibitor of cellular respiration.|Chelating agent and inhibitor of cellular respiration.
Thenoyltrifluoroacetone Basic Attributes
222.18400
222.18
206-316-7
MYQ9MNW7NI
66544
DTXSID1059812
29349990
Characteristics
62.38000
2.2
Light yellow solid
1.4±0.1 g/cm3
42 °C
96-98 °C
111ºC
1.326
H2O: INsoluble
2-8ºC
Safety Information
NONH for all modes of transport
3
R22; R36/37/38
S26-S37/39
Xn
Stable at room temperature in closed containers under normal storage and handling conditions. Air sensitive
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
Drug Information
Studies indicate that thenoyltrifluoroacetone is a potent inhibitor of carboxylesterase activity, in addition to its ability to inhibit mitochondrial complex II activity.
Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS. (See all compounds classified as Chelating Agents.)
4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione
Thenoyltrifluoroacetone Use and Manufacturing
1- (thiophen-2-yl) ethanone (20g, 16mmol) was added to a solution of NaOMe (10.3g, 19mmol ) in MeOH at 0 dropwise, and the mixture was stirred at room temperature for 1hr. Then the mixture was cooled to 0, and ethyl 2, 2, 2-trifluoroacetate (27g, 19mmol) was added in portions, and the whole reaction mixture was stirred and refluxed at 80 overnight.
Thenoyltrifluoroacetone, C8H5F3O2S, is a chemical compound used pharmacologically as a chelating agent. It is an inhibitor of cellular respiration by blocking the respiratory chain at complex II.Perhaps the first report of TTFA as an inhibitor of respiration was by A. L. Tappel in 1960. Tappel had the (erroneous) idea that inhibitors like antimycin and alkyl hydroxyquinoline-N-oxide might work by chelating iron in the hydrophobic milieu of respiratory membrane proteins, so he tested a series of hydrophobic chelating agents. TTFA was a potent inhibitor, but not because of its chelating ability. TTFA binds at the quinone reduction site in Complex II, preventing ubiquinone from binding. The first x-ray structure of Complex II showing how TTFA binds, 1ZP0, was published in 2005 .
1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-: ACTIVE
Computed Properties
Molecular Weight:222.19
XLogP3:2.2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:3
Exact Mass:221.99623506
Monoisotopic Mass:221.99623506
Topological Polar Surface Area:62.4
Heavy Atom Count:14
Complexity:250
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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