| Identification | More | [Name]
Trifluorothymine | [CAS]
54-20-6 | [Synonyms]
5-(TRIFLUOROMETHYL)URACIL
TRIFLUOROMETHYLURACIL
TRIFLUOROTHYMINE
1,2,3,4-Tetrahydropyrazin-2,4-dione, 5-trifluoromethyl-
3h)-pyrimidinedione,5-(trifluoromethyl)-4(1h
5-(Trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
5-(trifluoromethyl)-uraci
L 595725-0-1
Uracil, 5-(trifluoromethyl)-
5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
TRIFLUOROMETHYLURACIL CRYSTALLINE
5-(Trifluoromethyl)uracil,97%
5-(Trifluoromethyl)uracil98%
2,4-DIHYDROXY-5-TRIFLUOROMETHYL-1H-PYRIMIDINE
5-TRIFLUOROMETHYL-1H-PYRIMIDIN-2,4-DIONE
5-(TRIFLUOROMETHYL)URACIL: 98.5%
5-Trifluoromethyl
5-(Trifluoromethyl)pyrimidine-2,4(1H,3H)-dione | [EINECS(EC#)]
200-197-5 | [Molecular Formula]
C5H3F3N2O2 | [MDL Number]
MFCD00006024 | [Molecular Weight]
180.08 | [MOL File]
54-20-6.mol |
| Chemical Properties | Back Directory | [Appearance]
White to faintly yellow crystalline powder | [Melting point ]
245-246 °C(lit.)
| [density ]
1.5484 (estimate) | [storage temp. ]
−20°C
| [solubility ]
methanol: soluble50mg/mL, clear | [form ]
powder to crystal | [pka]
6.63±0.10(Predicted) | [color ]
White to Orange to Green | [Water Solubility ]
INSOLUBLE | [BRN ]
612694 | [InChI]
InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12) | [InChIKey]
LMNPKIOZMGYQIU-UHFFFAOYSA-N | [SMILES]
C1(=O)NC=C(C(F)(F)F)C(=O)N1 | [CAS DataBase Reference]
54-20-6(CAS DataBase Reference) | [NIST Chemistry Reference]
2,4(1H,3h)-pyrimidinedione, 5-(trifluoromethyl)-(54-20-6) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS06 | [Signal word ]
Danger | [Hazard statements ]
H301-H315-H319-H335 | [Precautionary statements ]
P301+P310+P330-P302+P352-P305+P351+P338 | [Hazard Codes ]
Xi | [Risk Statements ]
R22:Harmful if swallowed.
R36/38:Irritating to eyes and skin .
R40:Limited evidence of a carcinogenic effect.
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S24/25:Avoid contact with skin and eyes .
S36:Wear suitable protective clothing .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . | [RIDADR ]
2811 | [WGK Germany ]
3
| [RTECS ]
YR1750000
| [Hazard Note ]
Irritant | [HazardClass ]
6.1 | [PackingGroup ]
Ⅲ | [HS Code ]
29335990 | [Storage Class]
6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects | [Hazard Classifications]
Acute Tox. 3 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 | [Toxicity]
LD50 intraperitoneal in mouse: 800mg/kg |
| Hazard Information | Back Directory | [Chemical Properties]
White to faintly yellow crystalline powder | [Uses]
Trifluorothymine is an antitumor and antiviral agent. Trifluorothymine was found in patientsтАЩ urine as a metabolite of Trifluorothymidine as cancer treatment. | [Application]
Trifluorothymine (5-(Trifluoromethyl)uracil) is an application medicine intermediate widely. It may be used for the synthesis of the cancer therapy drug trifluridine and also can be used for the preparation of the 2, 4-dichloro-5-trifluoromethyluracil. | [Synthesis]
Uracil and sodium triflate can be used as raw materials to synthesize Trifluorothymine. This reaction uses a mixed solvent of methylene chloride and water as the reaction solvent and tert-butyl hydroperoxide as the catalyst.
 | [References]
[1] Patent: EP1947092, 2008, A1. Location in patent: Page/Page column 36; 37
[2] Patent: EP2080744, 2009, A1. Location in patent: Page/Page column 6
[3] Patent: CN108484508, 2018, A. Location in patent: Paragraph 0023; 0026; 0029; 0032; 0033; 0034; 0035; 0038
[4] Patent: EP1947092, 2008, A1. Location in patent: Page/Page column 37
[5] Patent: EP1947092, 2008, A1. Location in patent: Page/Page column 37 |
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