CAS No.769-42-6,1,3-Dimethylbarbituric acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	769-42-6
Name:	1,3-Dimethylbarbituric acid
Article Data:	44

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

Synthetic route

: 56983-59-6
5,5-dibromo-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione

: 108-95-2
phenol

A: 769-42-6
1,3-dimethylbarbituric acid

B: 106-41-2
4-bromo-phenol

Conditions

Conditions	Yield
at 100℃; for 48h;	A 81% B 91%
at 100℃; for 48h;	A 81% B n/a

...Expand

: 4097-20-5
6-methoxy-1,3-dimethyluracil

: 769-42-6
1,3-dimethylbarbituric acid

Conditions

Conditions	Yield
With hydrogenchloride In ethanol for 0.833333h; Heating;	90%

: 96-31-1
N,N'-Dimethylurea

: 141-82-2
malonic acid

: 769-42-6
1,3-dimethylbarbituric acid

Conditions

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

: 3158-63-2
1,3-dimethylthiobarbituric acid

: 769-42-6
1,3-dimethylbarbituric acid

Conditions

Conditions	Yield
With trans-3,5-dihydroperoxy-3,5-dimethyl-1,2-dioxolane; water; potassium hydroxide In acetonitrile at 20℃; for 0.25h;	80%

: 77-78-1
dimethyl sulfate

: C11H8N2O3(2-)*2Li(1+)

A: 769-42-6
1,3-dimethylbarbituric acid

B: 4097-20-5
6-methoxy-1,3-dimethyluracil

C: 82922-17-6
N-methyl-N'-benzyl-barbituric acid

Conditions

Conditions	Yield
In water at 10℃; Yields of byproduct given;	A n/a B n/a C 77%

...Expand

: 77-78-1
dimethyl sulfate

: C5H4N2O3(2-)*2Li(1+)

: 769-42-6
1,3-dimethylbarbituric acid

Conditions

Conditions	Yield
In water at 10℃;	76%

: 74-89-5
methylamine

: 30914-82-0
3-methyl-6-chloro-3,4-dihydro-2H-1,3-oxazine-2,4-dione

: 769-42-6
1,3-dimethylbarbituric acid

Conditions

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%

: 1063626-88-9
1,3-dimethyl-5-(2-oxo-2-phenylethylidene)-pyrimidine-2,4,6(1H,3H,5H)-trione

: 1575-37-7
4-Bromo-benzene-1,2-diamine

A: 769-42-6
1,3-dimethylbarbituric acid

B: 898825-98-4
6-bromo-2-phenyl-quinoxaline

Conditions

Conditions	Yield
In methanol for 1h; Heating;	A n/a B 68%

...Expand

: 1063626-88-9
1,3-dimethyl-5-(2-oxo-2-phenylethylidene)-pyrimidine-2,4,6(1H,3H,5H)-trione

: 95-54-5
1,2-diamino-benzene

A: 769-42-6
1,3-dimethylbarbituric acid

B: 5021-43-2
2-phenylquinoxaline

Conditions

Conditions	Yield
In methanol for 1h; Heating;	A n/a B 64%

...Expand

: 6972-27-6
1,3-Dimethyl-6-chlorouracil

A: 769-42-6
1,3-dimethylbarbituric acid

: 5-chloro-9,11-diazapentacyclo[6.4.0.01,3.02,6.04,8]dodecane-10,12-dione

Conditions

Conditions	Yield
With trifluoroacetic acid In benzene at -25℃; for 3h; Irradiation;	A 50% B 7.5%

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Specification

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