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Cas Database |
| Name |
5-Chlorouracil |
EINECS | 217-339-7 | |
| CAS No. | 1820-81-1 | Density | 1.61 g/cm3 | |
| PSA | 65.72000 | LogP | -0.28340 | |
| Solubility | slightly soluble in water | Melting Point |
>300 °C(lit.) |
|
| Formula | C4H3ClN2O2 | Boiling Point | 413.6 °C at 760 mmHg | |
| Molecular Weight | 146.533 | Flash Point | 203.9 °C | |
| Transport Information | N/A | Appearance | white to light beige crystalline powder | |
| Safety | 22-24/25-36-26 | Risk Codes | 36/37/38 | |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
|
| Synonyms |
2,4 (1H,3H)-Pyrimidinedione, 5-chloro-;2,4(1H,3H)-Pyrimidinedione, 5-chloro-;Uracil, 5-chloro- (VAN) (8CI);Uracil, 5-chloro-;5-Chloro-2,4-pyrimidinedione;5-Chlorouracil,5-Chloro-2,4-dihydroxypyrimidine; |
Article Data | 26 |
5-Chlorouracil Synthetic route
| Conditions | Yield |
|---|---|
| With 1,2-Dichloro-3-iodobenzene In water; acetic acid at 80℃; for 0.25h; | 92% |
| With hydrogenchloride; ammonium cerium(IV) nitrate In methanol at 70℃; for 5.5h; | 82% |
| With sodium hydrogencarbonate; lithium chloride In acetonitrile Ambient temperature; electrolysis (Pt electrodes, SCE reference, LiClO4 as supporting electrolyte); | 77% |
| With potassium phosphate; potassium chloride; dihydrogen peroxide; chloroperoxidase pH 3; | 7% |
- 123551-49-5
5-chloro-2,4-dimethoxypyrimidine
- 1820-81-1
5-chlorouracil
| Conditions | Yield |
|---|---|
| With hydrogenchloride | 69% |
- 1820-81-1
5-chlorouracil
| Conditions | Yield |
|---|---|
| With hydrogenchloride; chlorine In water for 16h; Heating; | 63% |
| Conditions | Yield |
|---|---|
| With sodium persulfate; water; sodium chloride In acetic acid at 100 - 105℃; | A 20% B 53% |
| With sodium persulfate; water; sodium chloride In acetic acid at 100 - 105℃; | A 20% B 53% |
- 65906-87-8
5-chloro-6-hydroxy-5-methoxycarbonyl-5,6-dihydrouracil
- 1820-81-1
5-chlorouracil
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water for 15h; Heating; | 27% |
| In hydrogenchloride |
- 106146-79-6
2-ethylmercapto-5-chloro-3H-pyrimidin-4-one
- 1820-81-1
5-chlorouracil
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
- 1820-81-1
5-chlorouracil
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
- 40338-28-1
1-acetyl-1H-pyrimidine-2,4-dione
- 1820-81-1
5-chlorouracil
| Conditions | Yield |
|---|---|
| Yield given. Multistep reaction; |
5-Chlorouracil Specification
The 5-Chlorouracil, with the CAS registry number 1820-81-1 and EINECS registry number 217-339-7, has the IUPAC name of 5-chloro-1H-pyrimidine-2,4-dione. It is a kind of white to light beige crystalline powder, and belongs to the following product categories: Pyridines, Pyrimidines, Purines and Pteredines; Pyrimidine series; Heterocyclic Compounds; Biochemistry; Nucleobases and their analogs; Nucleosides, Nucleotides & Related Reagents; Nucleic acids; Bases & Related Reagents; Heterocycles; Nucleotides. The molecular formula of the chemical is C4H3ClN2O2. What's more, it is always used for the experimental and clinical treatment of neoplastic and viral diseases.
The physical properties of 5-Chlorouracil are as followings: (1)ACD/LogP: -0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.52; (4)ACD/LogD (pH 7.4): -0.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.35; (8)ACD/KOC (pH 7.4): 6.76; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 40.62 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 30.56 cm3; (15)Molar Volume: 90.9 cm3; (16)Polarizability: 12.11×10-24cm3; (17)Surface Tension: 57.3 dyne/cm; (18)Density: 1.61 g/cm3; (19)Flash Point: 203.9 °C; (20)Enthalpy of Vaporization: 69.22 kJ/mol; (21)Boiling Point: 413.6 °C at 760 mmHg; (22)Vapour Pressure: 1.98E-07 mmHg at 25°C.
Uses of 5-Chlorouracil: It can react with chloro-trimethyl-silane to produce 5-Chloro-2,4-bis(trimethylsiloxy)pyrimidine. This reaction will need reagent hexamethylsilazane, and the yield is about 99%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Do not breathe dust and avoid contacting with skin and eyes; Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl/C1=C/NC(=O)NC1=O
(2)InChI: InChI=1/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
(3)InChIKey: ZFTBZKVVGZNMJR-UHFFFAOYAS
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