CAS No.598-50-5,Methylurea Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	598-50-5
Name:	Methylurea
Article Data:	93

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

Synthetic route

: 624-83-9
methyl isocyanate

: 598-50-5
N-Methylurea

Conditions

Conditions	Yield
With ammonium hydroxide In water at 0 - 20℃; for 3.5h;	99%
With diethyl ether; ammonia
With ammonia at 45℃;

: 22013-97-4
N-methyl-thiocarbamic acid S-methyl ester

A: 74-93-1
methylthiol

B: 598-50-5
N-Methylurea

Conditions

Conditions	Yield
With ammonia In water at 65℃;	A n/a B 96%

: 22013-97-4
N-methyl-thiocarbamic acid S-methyl ester

: 598-50-5
N-Methylurea

Conditions

Conditions	Yield
With ammonium hydroxide In 1,4-dioxane	96%
With ammonium hydroxide In 1,4-dioxane at 65℃; for 3h;

: 590-28-3
potassium cyanate

: 593-51-1
methylamine hydrochloride

: 598-50-5
N-Methylurea

Conditions

Conditions	Yield
In water for 0.5h; Heating;	90%

: 1142408-78-3
1,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one

A: 1142408-82-9
1-methyl-5,6-dioxo-3-(3,4,5-trimethoxyphenyl)-1,4,5,6-tetrahydro-1,2,4-triazine

B: 598-50-5
N-Methylurea

Conditions

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

: 598-52-7
1-(methyl)-thiourea

: 598-50-5
N-Methylurea

Conditions

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;

: 1142408-77-2
1,5-dimethyl-3-p-tolyl-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one

A: 1142408-80-7
1-methyl-5,6-dioxo-3-p-tolyl-1,4,5,6-tetrahydro-1,2,4-triazine

B: 598-50-5
N-Methylurea

Conditions

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

: 3-(4-bromophenyl)-1,5-dimethyl-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one

A: 3-(4-bromophenyl)-1-methyl-5,6-dioxo-1,4,5,6-tetrahydro-1,2,4-triazine

B: 598-50-5
N-Methylurea

Conditions

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

: 61602-19-5
1,5-dimethyl-3-phenyl-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one

A: 1-methyl-5,6-dioxo-3-phenyl-1,4,5,6-tetrahydro-1,2,4-triazine

B: 598-50-5
N-Methylurea

Conditions

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

: 1142408-75-0
3-(4-chlorophenyl)-1,5-dimethyl-1H-imidazo[4,5-e][1,2,4]triazin-6(5H)-one

A: 3-(4-chlorophenyl)-1-methyl-5,6-dioxo-1,4,5,6-tetrahydro-1,2,4-triazine

B: 598-50-5
N-Methylurea

Conditions

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

Raw Materials

64-19-7

556-89-8

Downstream Products

615-77-0

7727-37-9

3201-53-4

33868-03-0

827-16-7

616-04-6

17754-76-6

13256-32-1

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Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Specification

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%.

N-Methylurea can react with diethylmalonic acid diethyl ester to get 5,5-diethyl-1-methyl-pyrimidine-2,4,6-trione

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.