Trifluorothymine - CAS 54-20-6

Catalog:	BB028554
Product Name:	Trifluorothymine
CAS:	54-20-6
Synonyms:	5-(trifluoromethyl)-1H-pyrimidine-2,4-dione

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
Description:	Trifluorothymine (CAS# 54-20-6) is a useful research chemical.
Molecular Weight:	180.08
Molecular Formula:	C5H3F3N2O2
Canonical SMILES:	C1=C(C(=O)NC(=O)N1)C(F)(F)F
InChI:	InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)
InChI Key:	LMNPKIOZMGYQIU-UHFFFAOYSA-N
Boiling Point:	350 °C
Melting Point:	242-246 °C
Purity:	98+ %
Density:	1.554 g/cm³
Appearance:	White to faintly yellow crystalline powder
Storage:	-20 °C
MDL:	MFCD00006024
LogP:	0.08200

Publication Number	Title	Priority Date
CN-112979721-A	Preparation method of high-purity antitumor drug troflurocytidine	20210329
CN-112933103-A	Cytidine trifluoride and tipyrimidine hydrochloride combination and application	20201212
CN-112362791-A	HPLC separation method of trifluridine and isomers thereof	20201210
WO-2021207085-A1	Synthetic elaboration of native dna by rass (sendr)	20200406
WO-2021202557-A1	Spherical nucleic acids (snas) for regulation of frataxin	20200330

PMID	Publication Date	Title	Journal
26787503	20160301	Human mass balance study of TAS-102 using (14)C analyzed by accelerator mass spectrometry	Cancer chemotherapy and pharmacology
22643971	20120901	Molecular structure and effects of intermolecular hydrogen bonding on the vibrational spectrum of trifluorothymine, an antitumor and antiviral agent	Journal of molecular modeling
21330014	20110401	Synthesis and biological evaluation of unsaturated keto and exomethylene D-arabinopyranonucleoside analogs: novel 5-fluorouracil analogs that target thymidylate synthase	European journal of medicinal chemistry
21128175	20101101	Simple and rapid enzymatic method for the synthesis of single-strand oligonucleotides containing trifluorothymidine	Nucleosides, nucleotides & nucleic acids
20696582	20100901	The unsaturated acyclic nucleoside analogues bearing a sterically constrained (Z)-4'-benzamido-2'-butenyl moiety: Synthesis, X-ray crystal structure study, cytostatic and antiviral activity evaluations	Bioorganic & medicinal chemistry

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Related Functional Groups

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[13566-71-7]
4(3H)-Pyrimidinone,6-hydroxy-2-phenyl-
[832739-73-8]
4-(3,5-Dichlorophenyl)pyrimidine-2-thiol
[81290-20-2]
Trimethyl(trifluoromethyl)silane

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GHS Hazard Statement:	H301 (90.91%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	268
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.01466183
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	180.01466183
Rotatable Bond Count:	0
Topological Polar Surface Area:	58.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0