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| CAS No.: | 56075-75-3 |
|---|---|
| Name: | 4-Amino-3-isobutylpyrimidine-2,6-dione |
| Molecular Structure: | |
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| Formula: | C8H13N3O2 |
| Molecular Weight: | 183.21 |
| Synonyms: | 4-Amino-3-isobutylpyrimidine-2,6-dione;1-ISOBUTYL-6-AMINOURACIL; |
| Density: | 1.171 g/cm3 |
| Melting Point: | 270-273°C |
| PSA: | 80.88000 |
| LogP: | 0.35600 |
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Specification
The 4-Amino-3-isobutylpyrimidine-2,6-dione with cas registry number of 56075-75-3, belongs to the following product categories: (1)Nucleotides and Nucleosides; (2)Bases & Related Reagents; (3)Intermediates; (4)Nucleotides. Its systematic name is 6-amino-1-(2-methylpropyl)pyrimidine-2,4(1H,3H)-dione.
Physical properties about this chemical are: (1)ACD/LogP: -0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 13.4; (6)ACD/KOC (pH 7.4): 13.41; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 43.86 Å2; (11)Index of Refraction: 1.517; (12)Molar Refractivity: 47.32 cm3; (13)Molar Volume: 156.3 cm3; (14)Polarizability: 18.76×10-24cm3; (15)Surface Tension: 41.6 dyne/cm.
Uses of 4-Amino-3-isobutylpyrimidine-2,6-dione: it can be used to produce 6-amino-1-isobutyl-5-nitroso-1H-pyrimidine-2,4-dione. This reaction will need reagent aq. NaNO2, AcOH and slovent ethanol. The reaction time is 1 hour(s) with reaction temperature of 0 ℃. The yield is about 75%.
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You can still convert the following datas into molecular structure:
(1)SMILES:O=C1/C=C(/N)N(C(=O)N1)CC(C)C;
(2)InChI:InChI=1/C8H13N3O2/c1-5(2)4-11-6(9)3-7(12)10-8(11)13/h3,5H,4,9H2,1-2H3,(H,10,12,13);
(3)InChIKey:QTAYOSNLQPIPFG-UHFFFAOYAF;
(4)Std. InChI:InChI=1S/C8H13N3O2/c1-5(2)4-11-6(9)3-7(12)10-8(11)13/h3,5H,4,9H2,1-2H3,(H,10,12,13);
(5)Std. InChIKey:QTAYOSNLQPIPFG-UHFFFAOYSA-N