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| CAS No.: | 49846-86-8 |
|---|---|
| Name: | 1,3-Dimethyl-6-cyanouracil |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C7H7N3O2 |
| Molecular Weight: | 165.151 |
| Synonyms: | 1,3-DIMETHYL-6-CYANOURACIL;1,3-diMethyl-2,6-dioxo-1,2,3,6-tetrahydropyriMidine-4-carbonitrile |
| Density: | 1.37 g/cm3 |
| Melting Point: | 160-163 °C |
| Boiling Point: | 250.2 °C at 760 mmHg |
| Flash Point: | 105.1 °C |
| PSA: | 67.79000 |
| LogP: | -1.04432 |
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Specification
The CAS register number of 1,3-Dimethyl-6-cyanouracil is 49846-86-8. The systematic name about this chemical is 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonitrile. The molecular formula about this chemical is C7H7N3O2 and the molecular weight is 165.15.
Physical properties about 1,3-Dimethyl-6-cyanouracil are: (1)ACD/LogP: 0.09; (2)ACD/LogD (pH 5.5): 0.09; (3)ACD/LogD (pH 7.4): 0.09; (4)ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 26.52; (6)ACD/KOC (pH 7.4): 26.52; (7)#H bond acceptors: 5; (8)Polar Surface Area: 64.41 Å2; (9)Index of Refraction: 1.579; (10)Molar Refractivity: 40.02 cm3; (11)Molar Volume: 120.4 cm3; (12)Polarizability: 15.86x10-24cm3; (13)Surface Tension: 61.3 dyne/cm; (14)Density: 1.37 g/cm3; (15)Flash Point: 105.1 °C; (16)Enthalpy of Vaporization: 48.75 kJ/mol; (17)Boiling Point: 250.2 °C at 760 mmHg; (18)Vapour Pressure: 0.0219 mmHg at 25 °C.
Preparation: this chemical can be prepared by 5-diazo-1,3-dimethyl-2,6-dioxo-hexahydro-pyrimidine-4-carbonitrile. This reaction will need reagent of NaHCO3 and solvent of H2O. The reaction time is 24 hours with reaction temperature of 20 °C. The yield is about 52%.
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Uses of 1,3-Dimethyl-6-cyanouracil: it can be used to produce 1,3,5-trimethyl-2,4-dioxo-1,2,3,4,4a,10b-hexahydro-benzo[h]quinazoline-6-carbonitrile with prop-1-ynyl-benzene. This reaction will need solvent of benzene. This reaction needs irradiation with low-preassure mercury lamp. The yield is about 36%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(C(/C#N)=C\C(=O)N1C)C
(2)InChI: InChI=1/C7H7N3O2/c1-9-5(4-8)3-6(11)10(2)7(9)12/h3H,1-2H3
(3)InChIKey: CMQXDMLOQZMKGG-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C7H7N3O2/c1-9-5(4-8)3-6(11)10(2)7(9)12/h3H,1-2H3
(5)Std. InChIKey: CMQXDMLOQZMKGG-UHFFFAOYSA-N