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CAS No.: | 769-42-6 |
---|---|
Name: | 1,3-Dimethylbarbituric acid |
Article Data: | 44 |
Molecular Structure: | |
Formula: | C6H8N2O3 |
Molecular Weight: | 156.141 |
Synonyms: | Barbituricacid, 1,3-dimethyl- (6CI,7CI,8CI);1,3-Dimethyl-1,3-diazacyclohexane-2,4,6-trione;6-Hydroxy-1,3-dimethyluracil;Dimethylbarbituric acid;N,N-Dimethylbarbituricacid;N,N'-Dimethyl-2,4,6-pyrimidinetrione;N,N'-Dimethylbarbituric acid;NSC61918; |
EINECS: | 212-211-7 |
Density: | 1.322 g/cm3 |
Melting Point: | 121-123 °C(lit.) |
Boiling Point: | 228.1 °C at 760 mmHg |
Flash Point: | 95.3 °C |
Solubility: | Soluble in water. |
Appearance: | Yellow or brownish powder |
Hazard Symbols: | Xn |
Risk Codes: | 22-41 |
Safety: | 26-36/39 |
PSA: | 57.69000 |
LogP: | -0.69730 |
5,5-dibromo-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
phenol
A
1,3-dimethylbarbituric acid
B
4-bromo-phenol
Conditions | Yield |
---|---|
at 100℃; for 48h; | A 81% B 91% |
at 100℃; for 48h; | A 81% B n/a |
Conditions | Yield |
---|---|
With hydrogenchloride In ethanol for 0.833333h; Heating; | 90% |
Conditions | Yield |
---|---|
In acetic anhydride | 85% |
With acetic anhydride at 90℃; 1) 65 deg C, 30 min; 2) 90 deg C, 4 h; | 68% |
With acetic anhydride | |
With water |
Conditions | Yield |
---|---|
With trans-3,5-dihydroperoxy-3,5-dimethyl-1,2-dioxolane; water; potassium hydroxide In acetonitrile at 20℃; for 0.25h; | 80% |
dimethyl sulfate
A
1,3-dimethylbarbituric acid
B
6-methoxy-1,3-dimethyluracil
C
N-methyl-N'-benzyl-barbituric acid
Conditions | Yield |
---|---|
In water at 10℃; Yields of byproduct given; | A n/a B n/a C 77% |
Conditions | Yield |
---|---|
In water at 10℃; | 76% |
methylamine
3-methyl-6-chloro-3,4-dihydro-2H-1,3-oxazine-2,4-dione
1,3-dimethylbarbituric acid
Conditions | Yield |
---|---|
In tetrahydrofuran at 0 - 5℃; for 0.25h; | 74% |
With acetic acid In tetrahydrofuran; water for 0.25h; | 45% |
With acetic acid In tetrahydrofuran; water for 0.25h; Mechanism; | 45% |
1,3-dimethyl-5-(2-oxo-2-phenylethylidene)-pyrimidine-2,4,6(1H,3H,5H)-trione
4-Bromo-benzene-1,2-diamine
A
1,3-dimethylbarbituric acid
B
6-bromo-2-phenyl-quinoxaline
Conditions | Yield |
---|---|
In methanol for 1h; Heating; | A n/a B 68% |
1,3-dimethyl-5-(2-oxo-2-phenylethylidene)-pyrimidine-2,4,6(1H,3H,5H)-trione
1,2-diamino-benzene
A
1,3-dimethylbarbituric acid
B
2-phenylquinoxaline
Conditions | Yield |
---|---|
In methanol for 1h; Heating; | A n/a B 64% |
Conditions | Yield |
---|---|
With trifluoroacetic acid In benzene at -25℃; for 3h; Irradiation; | A 50% B 7.5% |
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The IUPAC name of 2,4,6(1H,3H,5H)-Pyrimidinetrione,1,3-dimethyl- is 1,3-dimethyl-1,3-diazinane-2,4,6-trione. With the CAS registry number 769-42-6, it is also named as Barbituric acid, 1,3-dimethyl-. The product's other registry numbers are 213833-88-6; 342615-73-0; 41949-07-9; 863970-57-4; 936361-69-2; 952003-94-0; 959586-34-6. Besides, it is yellow or brownish powder, which should be stored in tightly sealed container in a cool, dry place. In addition, its molecular formula is C6H8N2O3 and molecular weight is 156.14.
The other characteristics of this product can be summarized as: (1)EINECS: 212-211-7; (2)ACD/LogP: -2.21; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -2.27; (5)ACD/LogD (pH 7.4): -3.28; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1.31; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 5; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 0; (13)Polar Surface Area: 57.69 Å2; (14)Index of Refraction: 1.511; (15)Molar Refractivity: 35.38 cm3; (16)Molar Volume: 118 cm3; (17)Polarizability: 14.02×10-24cm3; (18)Surface Tension: 46.8 dyne/cm; (19)Density: 1.322 g/cm3; (20)Flash Point: 95.3 °C; (21)Melting point: 121-123 °C; (22)Enthalpy of Vaporization: 46.47 kJ/mol; (23)Boiling Point: 228.1 °C at 760 mmHg; (24)Vapour Pressure: 0.0746 mmHg at 25 °C.
Preparation of 2,4,6(1H,3H,5H)-Pyrimidinetrione,1,3-dimethyl-: this chemical can be prepared by 1,3-Dimethyl-urea and Malonic acid.
The reaction needs Acetic acid anhydride.
Uses of 2,4,6(1H,3H,5H)-Pyrimidinetrione,1,3-dimethyl-: it can react with Furfural to get 5-Furfurylidene-1,3-dimethyl-barbituric acid.
This reaction needs Ethanol by heating for 1 hour. The yield is 94 %.
When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed and risk of serious damage to the eyes. You should wear suitable protective clothing and eye / face protection.Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1N(C(=O)CC(=O)N1C)C
(2)InChI: InChI=1/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3
(3)InChIKey: VVSASNKOFCZVES-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3
(5)Std. InChIKey: VVSASNKOFCZVES-UHFFFAOYSA-N