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CAS No.: | 598-50-5 |
---|---|
Name: | Methylurea |
Article Data: | 93 |
Molecular Structure: | |
Formula: | C2H6N2O |
Molecular Weight: | 74.0824 |
Synonyms: | Urea,methyl- (6CI,8CI,9CI);1-Methylurea;Methylurea;Monomethylurea;N-Methylurea; |
EINECS: | 209-935-0 |
Density: | 1.041 g/cm3 |
Melting Point: | ~93 °C |
Boiling Point: | 114.6 °C at 760 mmHg |
Flash Point: | 23.1 °C |
Solubility: | 1000 g/L (20 ºC) |
Appearance: | White, crystalline needles. |
Hazard Symbols: | Xn |
Risk Codes: | 68-37-20/21/22 |
Safety: | 22-45-36/37 |
PSA: | 55.12000 |
LogP: | 0.37570 |
Conditions | Yield |
---|---|
With ammonium hydroxide In water at 0 - 20℃; for 3.5h; | 99% |
With diethyl ether; ammonia | |
With ammonia at 45℃; |
Conditions | Yield |
---|---|
With ammonia In water at 65℃; | A n/a B 96% |
N-methyl-thiocarbamic acid S-methyl ester
N-Methylurea
Conditions | Yield |
---|---|
With ammonium hydroxide In 1,4-dioxane | 96% |
With ammonium hydroxide In 1,4-dioxane at 65℃; for 3h; |
Conditions | Yield |
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In water for 0.5h; Heating; | 90% |
1,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one
A
1-methyl-5,6-dioxo-3-(3,4,5-trimethoxyphenyl)-1,4,5,6-tetrahydro-1,2,4-triazine
B
N-Methylurea
Conditions | Yield |
---|---|
Stage #1: 1,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one With ethanol; sodium hydroxide Reflux; Stage #2: With hydrogenchloride In ethanol; water pH=7; Cooling with ice; | A 89% B n/a |
Conditions | Yield |
---|---|
With tetrabutylammonium periodite In dichloromethane; acetonitrile at 20℃; for 0.583333h; | 88% |
With sodium bromate at 25℃; Rate constant; Mechanism; various stoichiometry; also in the presence of acid; |
1,5-dimethyl-3-p-tolyl-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one
A
1-methyl-5,6-dioxo-3-p-tolyl-1,4,5,6-tetrahydro-1,2,4-triazine
B
N-Methylurea
Conditions | Yield |
---|---|
Stage #1: 1,5-dimethyl-3-p-tolyl-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one With ethanol; sodium hydroxide Reflux; Stage #2: With hydrogenchloride In ethanol; water pH=7; Cooling with ice; | A 87% B n/a |
B
N-Methylurea
Conditions | Yield |
---|---|
Stage #1: 3-(4-bromophenyl)-1,5-dimethyl-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one With ethanol; sodium hydroxide Reflux; Stage #2: With hydrogenchloride In ethanol; water pH=7; Cooling with ice; | A 86% B n/a |
1,5-dimethyl-3-phenyl-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one
B
N-Methylurea
Conditions | Yield |
---|---|
Stage #1: 1,5-dimethyl-3-phenyl-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one With ethanol; sodium hydroxide Reflux; Stage #2: With hydrogenchloride In ethanol; water pH=7; Cooling with ice; | A 84% B 16 mg |
3-(4-chlorophenyl)-1,5-dimethyl-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one
B
N-Methylurea
Conditions | Yield |
---|---|
Stage #1: 3-(4-chlorophenyl)-1,5-dimethyl-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one With ethanol; sodium hydroxide Reflux; Stage #2: With hydrogenchloride In ethanol; water pH=7; Cooling with ice; | A 83% B 20 mg |
The CAS registry number of N-Methylurea is 598-50-5. The IUPAC name is methylurea. Its EINECS registry number is 209-935-0 . In addition, the molecular formula is C2H6N2O and the molecular weight is 74.08. It is a kind of white to off-white crystalline solid and belongs to the classes of Carbonyl Compounds; Organic Building Blocks; Ureas.
Physical properties about this chemical are: (1)ACD/LogP: -1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.23; (4)ACD/LogD (pH 7.4): -1.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.12; (8)ACD/KOC (pH 7.4): 5.12; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.432; (14)Molar Refractivity: 18.47 cm3; (15)Molar Volume: 71.1 cm3; (16)Polarizability: 7.32 ×10-24cm3; (17)Surface Tension: 35.5 dyne/cm; (18)Density: 1.041 g/cm3; (19)Flash Point: 23.1 °C; (20)Enthalpy of Vaporization: 35.3 kJ/mol; (21)Boiling Point: 114.6 °C at 760 mmHg ; (22)Vapour Pressure: 19.8 mmHg at 25°C.
Uses of N-Methylurea: it can be used in organic synthesis and pharmaceutical industry. And it can react with diethylmalonic acid diethyl ester to get 5,5-diethyl-1-methyl-pyrimidine-2,4,6-trione. This reaction will need reagents Na and EtOH. The reaction time is 4 hours at reaction temperature of 115 °C. The yield is about 68%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. And it is irritating to the respiratory system. It has risk of irreversible effects possibly. During using it, wear suitable protective clothing and gloves and do not breathe dust. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)NC
(2)InChI: InChI=1/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
(3)InChIKey: XGEGHDBEHXKFPX-UHFFFAOYAA
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | parenteral | 10189mg/kg (10189mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of Pharmacology and Experimental Therapeutics. Vol. 52, Pg. 216, 1934. |
rat | LD50 | intraperitoneal | > 2gm/kg (2000mg/kg) | Naunyn-Schmiedebergs Archiv fuer Pharmakologie und Experimentelle Pathologie. Vol. 257, Pg. 296, 1967. | |
rat | LDLo | oral | 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 47, 1953. |