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| CAS No.: | 52176-13-3 |
|---|---|
| Name: | 5-bromo-1H,5H-pyrimidine-4,6-dione |
| Molecular Structure: | |
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| Formula: | C4H3BrN2O2 |
| Molecular Weight: | 190.984 |
| Synonyms: | 5-bromo-1H,5H-pyrimidine-4,6-dione;5-Bromo-4,6(1H,5H)-pyrimidinedione;Einecs 257-703-2; |
| EINECS: | 257-703-2 |
| Density: | 2.25 g/cm3 |
| PSA: | 58.53000 |
| LogP: | -0.80100 |
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- Total:20 Page 1 of 1 1
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Specification
The CAS register number of 4,6(1H,5H)-Pyrimidinedione,5-bromo- is 52176-13-3. It also can be called as 5-bromo-1H,5H-pyrimidine-4,6-dione and the systematic name about this chemical is 5-bromopyrimidine-4,6(1H,5H)-dione. The molecular formula about this chemical is C4H3BrN2O2 and the molecular weight is 190.98282.
Physical properties about 4,6(1H,5H)-Pyrimidinedione,5-bromo- are: (1)ACD/LogP: -0.73; (2)ACD/LogD (pH 5.5): -0.73; (3)ACD/LogD (pH 7.4): -0.87; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.48; (7)ACD/KOC (pH 7.4): 6.92; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)Polar Surface Area: 49.74 Å2; (11)Index of Refraction: 1.729; (12)Molar Refractivity: 33.79 cm3; (13)Molar Volume: 84.7 cm3; (14)Polarizability: 13.39x10-24cm3; (15)Surface Tension: 73.9 dyne/cm; (16)Density: 2.25 g/cm3.
Preparation: this chemical can be prepared by 6-oxo-5-phenyliodonium-1,6-dihydropyrimidin-4-olate. This reaction will need reagent of conc. HBr and solvent of ethanol. This reaction needs heating. The reaction time is 15 min. The yield is about 87%.
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Uses of 4,6(1H,5H)-Pyrimidinedione,5-bromo-: it can be used to produce 5-benzylsulfanyl-pyrimidine-4,6-diol with phenylmethanethiol. This reaction will need reagent of potassium carbonate and solvent of dimethylformamide. The reaction time is 3.5 hours with reaction temperature of 95 - 105 °C. The yield is about 50%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N\C=N/C(=O)C1Br
(2)InChI: InChI=1/C4H3BrN2O2/c5-2-3(8)6-1-7-4(2)9/h1-2H,(H,6,7,8,9)
(3)InChIKey: SGJYMNDTJKWWFN-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C4H3BrN2O2/c5-2-3(8)6-1-7-4(2)9/h1-2H,(H,6,7,8,9)
(5)Std. InChIKey: SGJYMNDTJKWWFN-UHFFFAOYSA-N