Trifluorothymine
Trifluorothymine structure
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Common Name | Trifluorothymine | ||
|---|---|---|---|---|
| CAS Number | 54-20-6 | Molecular Weight | 180.085 | |
| Density | 1.6±0.1 g/cm3 | Boiling Point | 350ºC | |
| Molecular Formula | C5H3F3N2O2 | Melting Point | 245-246 °C(lit.) | |
| MSDS | Chinese USA | Flash Point | N/A | |
| Symbol |
GHS06 |
Signal Word | Danger | |
Summary: Trifluorothymine, Chinese name 5-三氟甲基尿嘧啶, with molecular formula C5H3F3N2O2 and molecular weight 180.085. It is a white to pale yellow crystalline powder with a melting point of 245-246 °C. For research-use only, not for medical or clinical usage.
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | Trifluorothymine |
|---|---|
| Synonym | More Synonyms |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.6±0.1 g/cm3 |
|---|---|
| Boiling Point | 350ºC |
| Melting Point | 245-246 °C(lit.) |
| Molecular Formula | C5H3F3N2O2 |
| Molecular Weight | 180.085 |
| Exact Mass | 180.014664 |
| PSA | 65.72000 |
| LogP | 0.04 |
| Index of Refraction | 1.428 |
| InChIKey | LMNPKIOZMGYQIU-UHFFFAOYSA-N |
| SMILES | O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1 |
| Storage condition | −20°C |
| Water Solubility | INSOLUBLE |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATAACUTE TOXICITY DATA
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This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Symbol |
GHS06 |
|---|---|
| Signal Word | Danger |
| Hazard Statements | H301-H315-H319-H335 |
| Precautionary Statements | P261-P301 + P310-P305 + P351 + P338 |
| Hazard Codes | Xi |
| Risk Phrases | R22 |
| Safety Phrases | S24/25 |
| RIDADR | 2811.0 |
| WGK Germany | 3 |
| RTECS | YR1750000 |
| HS Code | 2933599090 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 8 | |
|---|---|
| DownStream 10 | |
CAS#:2314-97-8
CAS#:66-22-8
CAS#:2926-29-6
CAS#:2145-56-4
CAS#:116393-64-7![Bis[trifluoromethyl]mercury Structure](https://image.chemsrc.com/caspic/260/371-76-6.png)
CAS#:371-76-6![trimethyl-[5-(trifluoromethyl)-2-trimethylsilyloxypyrimidin-4-yl]oxysilane Structure](https://image.chemsrc.com/caspic/180/7057-43-4.png)
CAS#:7057-43-4
CAS#:57-13-6
CAS#:105480-41-9
CAS#:3932-97-6
CAS#:70-00-8
CAS#:65-71-4
CAS#:25509-03-9
CAS#:16317-75-2
CAS#:78097-09-3
CAS#:939791-38-5This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2933599090 |
|---|---|
| Summary | 2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
This table lists relevant public references with title, journal and publication metadata for this compound.
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Molecular structure and effects of intermolecular hydrogen bonding on the vibrational spectrum of trifluorothymine, an antitumor and antiviral agent.
J. Mol. Model. 18(9) , 4453-64, (2012) In the present work, the experimental and the theoretical vibrational spectra of trifluorothymine were investigated. The FT-IR (400-4000 cm(-1)) and μ-Raman spectra (100-4000 cm(-1)) of trifluorothymi... |
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Quantitative 19F NMR study of trifluorothymidine metabolism in rat brain.
NMR Biomed. 12(6) , 373-80, (1999) Metabolism of trifluorothymidine (TFT) and its transport across the blood-brain barrier (BBB) has been measured quantitatively in rats by fluorine-19 nuclear magnetic resonance spectroscopy ((19)F NMR... |
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Synthesis and in vitro activity of D- and L-enantiomers of 5-(trifluoromethyl)uracil nucleoside derivatives.
Nucleosides Nucleotides Nucleic Acids 20(4-7) , 1123-5, (2001) Recently, beta-L-nucleoside analogues have emerged as a new class of sugar modified nucleosides with potential antiviral and/or antitumoral activity. As a part of our ongoing research on this topic, w... |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
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Name: Activity of Vaccinia virus WR thymidine kinase assessed as ATP utilization by lucifer...
Source: ChEMBL
Target: Thymidine kinase
External Id: CHEMBL938331
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Name: Ratio of Vmax to Km for Vaccinia virus WR thymidine kinase
Source: ChEMBL
Target: Thymidine kinase
External Id: CHEMBL938332
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Name: Activity of human thymidine kinase 1 assessed as ATP utilization by luciferase-based ...
Source: ChEMBL
Target: N/A
External Id: CHEMBL938333
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Name: Discovery of Small Molecules to Inhibit Human Cytomegalovirus Nuclear Egress
Source: ICCB-Longwood/NSRB Screening Facility, Harvard Medical School
Target: HCMV UL50
External Id: HMS1262
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Name: Screen for inhibitors of RMI FANCM (MM2) intereaction
Source: 11908
Target: N/A
External Id: RMI-FANCM-MM2
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Name: Chemical Probes of Kaposi's Sarcoma Herpes Virus Latent Infection
Source: ICCB-Longwood/NSRB Screening Facility, Harvard Medical School
Target: ORF 73 [Human herpesvirus 8 type M]
External Id: HMS791
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Name: A screen for compounds that inhibit the activity of LtaS in Staphylococcus aureus
Source: ICCB-Longwood/NSRB Screening Facility, Harvard Medical School
External Id: HMS979
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Name: Ratio of Vmax to Km for human thymidine kinase 1
Source: ChEMBL
Target: N/A
External Id: CHEMBL938334
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Name: A screen for compounds that inhibit viral RNA polymerase binding and polymerization a...
Source: ICCB-Longwood/NSRB Screening Facility, Harvard Medical School
Target: Chain A, Poliovirus Polymerase With Gtp
External Id: HMS750
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Name: Inactivation of bovine liver DHPDHase assessed as Kinact in presence of NADPH
Source: ChEMBL
Target: Dihydropyrimidine dehydrogenase [NADP(+)]
External Id: CHEMBL4617528
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 5-(Trifluoromethyl)-2,4(1H,3H)-pyrimidinedione |
| 5-(trifluoromethyl)-1H-pyrimidine-2,4-dione |
| MFCD00006024 |
| EINECS 200-197-5 |
| 5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione |
| 5-(Trifluoromethyl)uracil |
| 5-(Trifluoromethyl)pyrimidine-2,4(1H,3H)-dione |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: How is the water solubility of Trifluorothymine? |
| A: Water solubility of Trifluorothymine: INSOLUBLE. |
| Q: What is the molecular formula of Trifluorothymine? |
| A: Molecular formula of Trifluorothymine is C5H3F3N2O2. |
| Q: What are the upstream materials of Trifluorothymine? |
| A: Related upstream materials(CAS) of Trifluorothymine: 2314-97-8;66-22-8;2926-29-6;2145-56-4;116393-64-7;371-76-6;7057-43-4;57-13-6. |
| Q: What is the InChIKey of Trifluorothymine? |
| A: InChIKey of Trifluorothymine is LMNPKIOZMGYQIU-UHFFFAOYSA-N. |
| Q: What is the boiling point of Trifluorothymine? |
| A: Boiling point of Trifluorothymine is 350ºC. |
| Q: What is the SMILES notation of Trifluorothymine? |
| A: SMILES notation of Trifluorothymine is O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1. |
| Q: What is the LogP of Trifluorothymine? |
| A: LogP of Trifluorothymine is 0.04. |
| Q: What is the polar surface area (PSA) of Trifluorothymine? |
| A: Polar surface area (PSA) of Trifluorothymine is 65.72000. |
| Q: What are the downstream products of Trifluorothymine? |
| A: Related downstream products(CAS) of Trifluorothymine: 105480-41-9;3932-97-6;70-00-8;65-71-4;66-22-8;25509-03-9;16317-75-2;7057-43-4;78097-09-3;939791-38-5. |
| Q: What is the English name of Trifluorothymine? |
| A: The English name of Trifluorothymine is Trifluorothymine. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| Dayang Chem (Hangzhou) Co., Ltd. |
| Henan Tianfu Chemical Co., Ltd. |
| Zhongshan Xingrui Chemical Co. , Ltd. |
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- Shanghai Nianxing Industrial Co., Ltd
- China
- Product Name: Trifluorothymine
- Price: Check
- Purity: 97.0%
- Delivery: 10 Day
- Contact: Yang
- Email: sales@echemcloud.com
- Dayang Chem (Hangzhou) Co., Ltd.
- China
- Product Name: 5-(Trifluoromethyl)uracil
- Price: $Inquiry/100g $Inquiry/1kg $Inquiry/100kg $Inquiry/1000kg
- Purity: 98.0%
- Delivery: Inquiry
- Contact: Ms Wang
- Email: enquiry@dycnchem.com
- Henan Tianfu Chemical Co., Ltd.
- China
- Product Name: Trifluorothymine,54-20-6
- Price: $Inquiry/1kg $Inquiry/25kg $Inquiry/1000kg $Inquiry/10ton
- Purity: 99.0%
- Delivery: Inquiry
- Contact: Anson
- Email: info@tianfuchem.com
- Zhongshan Xingrui Chemical Co. , Ltd.
- China
- Product Name: Trifluorothymine
- Price: ￥Inquiry/1kg ￥Inquiry/25kg ￥Inquiry/200kg
- Purity: 99.0%
- Delivery: 3 Day
- Contact: Wang Jie
- Email: 3096638339@qq.com
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