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| CAS No.: | 591-28-6 |
|---|---|
| Name: | 4-THIOURACIL |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C4H4N2OS |
| Molecular Weight: | 128.155 |
| Synonyms: | Uracil,4-thio- (8CI);4-Thiopyrimidin-2-one;4-Thiouracil;NSC 43288; |
| Density: | 1.46 g/cm3 |
| Melting Point: | 295 °C |
| Boiling Point: | 388 °C at 760 mmHg |
| Flash Point: | 188.4 °C |
| Appearance: | yellow powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22 |
| Safety: | 36 |
| PSA: | 84.81000 |
| LogP: | 0.47090 |
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Specification
The 4-Thiouracil, with the CAS registry number 591-28-6, is also known as 2-Hydroxypyrimidine-4(1H)-thione and 4-Thioxo-1H-pyrimidin-2-one. It belongs to the product category of Pyrimidine. This chemical's molecular formula is C4H4N2OS and molecular weight is 128.15. What's more, its IUPAC name is 4-Sulfanylidene-1H-pyrimidin-2-one and systematic name is called 4-Thioxo-3,4-dihydropyrimidin-2(1H)-one. In addition, it is yellow powder.
Physical properties about this chemical are: (1) ACD/LogP: -0.31; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.33; (4) ACD/LogD (pH 7.4): -0.95; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 15.55; (8) ACD/KOC (pH 7.4): 3.72; (9) #H bond acceptors: 3; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 0; (12) Polar Surface Area: 55.64 Å2; (13) Index of Refraction: 1.677; (14) Molar Refractivity: 32.95 cm3; (15) Molar Volume: 87.4 cm3; (16) Surface Tension: 73.9 dyne/cm; (17) Density: 1.46 g/cm3; (18) Flash Point: 188.4 °C; (19) Enthalpy of Vaporization: 66.2 kJ/mol; (20) Boiling Point: 388 °C at 760 mmHg; (21) Vapour Pressure: 1.42E-06 mmHg at 25 °C; (22) Melting Point: 295 °C.
Uses of 4-Thiouracil: it is used to produce other chemicals. For example, it is used to produce S-[N-(4-Dimethylamino-1-naphthyl)carbamylmethyl]-4-thiouracil.
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The reaction occurs with reagent NaOH (1M), solvent H2O, Methanol and other condition of pH=9.0. The yield is 80 %.
When you are dealing with this chemical, you should be very careful. This chemical is harmful by inhalation, in contact with skin and swallowed, which may cause damage to your health. Therefore, you should wear suitable protective clothing when you are using this chemical.
You can still convert the following datas into molecular structure:
(1) SMILES: C1=CNC(=O)NC1=S
(2) InChI: InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8)
(3) InChIKey: OVONXEQGWXGFJD-UHFFFAOYSA-N