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| CAS No.: | 71-33-0 |
|---|---|
| Name: | 5-AZAURACIL |
| Molecular Structure: | |
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| Formula: | C3H3N3O2 |
| Molecular Weight: | 113.076 |
| Synonyms: | s-Triazine-2,4(1H,3H)-dione(8CI);s-Triazine-2,4-diol (7CI);5-Azauracil;Allantoxaidin;Allantoxaidine;NSC 56901;Oxaidin; |
| EINECS: | 200-750-0 |
| Density: | 1.86 g/cm3 |
| Melting Point: | 281-282°C |
| Boiling Point: | 573.9 °C at 760 mmHg |
| Flash Point: | 300.9 °C |
| Appearance: | Crystalline Solid |
| PSA: | 78.61000 |
| LogP: | -1.54180 |
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- Total:37 Page 1 of 1 1
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Specification
The 1,3,5-Triazine-2,4(1H,3H)-dione, with CAS registry number 71-33-0, belongs to the following product categories: (1)Pyridines, Pyrimidines, Purines and Pteredines; (2)All Inhibitors; (3)Bases & Related Reagents; (4)Inhibitors; (5)Nucleotides. It has the systematic name of 1,3,5-triazine-2,4(1H,3H)-dione. This chemical is a kind of crystalline solid. And this chemical is used as an antimetabolite.
Physical properties of 1,3,5-Triazine-2,4(1H,3H)-dione: (1)ACD/LogP: -1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.95; (4)ACD/LogD (pH 7.4): -3.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.9; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.98 Å2; (13)Index of Refraction: 1.748; (14)Molar Refractivity: 24.68 cm3; (15)Molar Volume: 60.6 cm3; (16)Polarizability: 9.78×10-24cm3; (17)Surface Tension: 88.3 dyne/cm; (18)Density: 1.86 g/cm3; (19)Flash Point: 300.9 °C; (20)Enthalpy of Vaporization: 89.18 kJ/mol; (21)Boiling Point: 573.9 °C at 760 mmHg; (22)Vapour Pressure: 9.02E-14 mmHg at 25°C.
Uses of 1,3,5-Triazine-2,4(1H,3H)-dione: it can be used to produce 2-(4,6-dioxo-[1,3,5]triazinan-2-yl)-malonamide. This reaction will need solvent butan-1-ol. The yield is about 35%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N\C=N/C(=O)N1
(2)InChI: InChI=1/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)
(3)InChIKey: GEWRKGDRYZIFNP-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)
(5)Std. InChIKey: GEWRKGDRYZIFNP-UHFFFAOYSA-N