-
Name
2-Thiouracil
- EINECS 205-508-8
- CAS No. 141-90-2
- Article Data36
- CAS DataBase
- Density 1.46 g/cm3
- Solubility 0.5 g/L in water
- Melting Point >300 °C(lit.)
- Formula C4H4N2OS
- Boiling Point 337.2 °C at 760 mmHg
- Molecular Weight 128.155
- Flash Point 157.7 °C
- Transport Information
- Appearance white to cream fine crystalline powder
- Safety 36/37-53-45
- Risk Codes 40-45-20/21/22
-
Molecular Structure
-
Hazard Symbols
Xn,
T
- Synonyms Uracil,2-thio- (8CI);2-Mercapto-4-hydroxypyrimidine;2-Mercapto-4-pyrimidinol;2-Mercapto-4-pyrimidinone;4-Hydroxy-2-mercaptopyrimidine;4-Hydroxy-2-pyrimidinethiol;6-Hydroxy-2-mercaptopyrimidine;Antagothyroil;Deracil;NSC 19473;NSC 290412;NSC 290413;NSC 290414;Nobilen;Thiouracil;
- PSA 80.74000
- LogP 0.43250
2-Thiouracil Consensus Reports
2-Thiouracil Standards and Recommendations
2-Thiouracil Specification
The Thiouracil, also known as 2-Mercapto-4-hydroxypyrimidine, is an organic compound with the formula C4H4N2OS. It belongs to the product categories of Pyrimidine; Fine Chemical & intermediates; Pyridines, Pyrimidines, Purines and Pteredines; Heterocyclic Compounds; Nucleic Acids. Its EINECS registry number is 205-508-8. With the CAS registry number 141-90-2, its IUPAC name is 2-thioxo-1H-pyrimidin-4-one.
Physical properties of Thiouracil: (1)ACD/LogP: -0.28; (2)ACD/LogD (pH 5.5): -0.28; (3)ACD/LogD (pH 7.4): -0.38; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.72; (7)ACD/KOC (pH 7.4): 13.35; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)Index of Refraction: 1.677; (11)Molar Refractivity: 32.95 cm3; (12)Molar Volume: 87.4 cm3; (13)Surface Tension: 73.9 dyne/cm; (14)Density: 1.46 g/cm3; (15)Flash Point: 157.7 °C; (16)Enthalpy of Vaporization: 60.34 kJ/mol; (17)Boiling Point: 337.2 °C at 760 mmHg; (18)Vapour Pressure: 5.45E-05 mmHg at 25°C.
Uses of Thiouracil: it can be used to produce 2-methylsulfanyl-3H-pyrimidin-4-one at ambient temperature. This reaction will need reagent KOH and solvent methanol with reaction time of 10 min.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it may cause cancer. Whenever you will contact it, please wear suitable protective clothing and gloves. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CNC(=S)NC1=O
(2)InChI: InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
(3)InChIKey: ZEMGGZBWXRYJHK-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 2850mg/kg (2850mg/kg) | Pharmaceutical Chemistry Journal Vol. 30, Pg. 320, 1996. | |
| rat | LDLo | intraperitoneal | 1500mg/kg (1500mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 478, 1949. | |
| women | LDLo | unreported | 276mg/kg/36D- (276mg/kg) | LUNGS, THORAX, OR RESPIRATION: "FIBROSIS, FOCAL (PNEUMOCONIOSIS)" BLOOD: GRANULOCYTOPENIA | JAMA, Journal of the American Medical Association. Vol. 130, Pg. 315, 1946. |
| women | LDLo | unreported | 420mg/kg/5W-I (420mg/kg) | BLOOD: AGRANULOCYTOSIS | JAMA, Journal of the American Medical Association. Vol. 130, Pg. 315, 1946. |
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