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CAS No.: | 944-73-0 |
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Name: | 1,3-Dimethyluric acid |
Article Data: | 32 |
Molecular Structure: | |
Formula: | C7H8N4O3 |
Molecular Weight: | 196.166 |
Synonyms: | Uric acid,1,3-dimethyl- (6CI,7CI,8CI);NSC 95854;Oxytheophylline;1,3-Dimethyl-7,9-dihydropurine-2,6,8-trione; |
EINECS: | 213-410-1 |
Density: | 1.63 g/cm3 |
Melting Point: | ≥300 °C(lit.) |
Boiling Point: | 520.2 °C at 760 mmHg |
Flash Point: | 268.4 °C |
Safety: | 24/25 |
PSA: | 92.65000 |
LogP: | -1.74640 |
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The CAS registry number of 1H-Purine-2,6,8(3H)-trione,7,9-dihydro-1,3-dimethyl- is 944-73-0. Its EINECS registry number is 213-410-1. The IUPAC name is 1,3-dimethyl-7,9-dihydropurine-2,6,8-trione. In addition, the molecular formula is C7H8N4O3 and the molecular weight is 196.16. What's more, it is a kind of white to yellowish powder. And it should be stored in sealed container, and put in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 0.02; (2)ACD/LogD (pH 5.5): -0.97; (3)ACD/LogD (pH 7.4): -1.92; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.5; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 2; (10)Polar Surface Area: 64.17 Å2; (11)Index of Refraction: 1.675; (12)Molar Refractivity: 45.23 cm3; (13)Molar Volume: 120.2 cm3; (14)Polarizability: 17.93 ×10-24cm3; (15)Surface Tension: 76.8 dyne/cm; (16)Density: 1.63 g/cm3; (17)Flash Point: 268.4 °C; (18)Enthalpy of Vaporization: 82.3 kJ/mol; (19)Boiling Point: 520.2 °C at 760 mmHg; (20)Vapour Pressure: 1.93E-11 mmHg at 25°C.
Preparation of 1H-Purine-2,6,8(3H)-trione,7,9-dihydro-1,3-dimethyl-: it can be prepared by 1,3-dimethyl-3H-purine-2,6,8-trione. This reaction will need reagent LiAlH4 and solvent tetrahydrofuran. The reaction time is 3 hours by heating. The yield is about 65%.
Uses of 1H-Purine-2,6,8(3H)-trione,7,9-dihydro-1,3-dimethyl-: it can be used to get 5-chloro-1,3-dimethyl-5,7-dihydro-3H-purine-2,6,8-trione. This reaction will need reagent Cl2. The yield is about 81%.
When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1\C2=C(/N(C(=O)N1C)C)NC(=O)N2
(2)InChI: InChI=1/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
(3)InChIKey: OTSBKHHWSQYEHK-UHFFFAOYAM
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | > 2gm/kg (2000mg/kg) | Japanese Kokai Tokyo Koho Patents. Vol. #93-43463, | |
rat | LD50 | oral | > 2gm/kg (2000mg/kg) | Japanese Kokai Tokyo Koho Patents. Vol. #93-43463, |