1-Methyl-3-nitroguanidine supplier

Name
1-Methyl-3-nitroguanidine
EINECS
CAS No. 4245-76-5
Article Data32
CAS DataBase
Density 1.57 g/cm³
Solubility 14g/L at 25℃
Melting Point 153-155 °C
Formula C₂H₆N₄O₂
Boiling Point 250.7 °C at 760 mmHg
Molecular Weight 118.095
Flash Point 105.4 °C
Transport Information UN 1325 4.1/PG 2
Appearance white crystalline powder
Safety 16-26-36/37/39-48
Risk Codes 11-20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xn, F
Synonyms Guanidine,1-methyl-2-nitro- (6CI,7CI,8CI);MNG;N-Methyl-N'-nitroguanidine;NSC 11887;
PSA 93.73000
LogP 0.32660

Synthetic route

: 506-68-3
bromocyane

: 74-89-5
methylamine

: 4245-76-5
N-methyl-N'-nitroguanidine

Conditions

Conditions	Yield
Stage #1: bromocyane; methylamine In tetrahydrofuran at -10 - -5℃; for 1h; Stage #2: With ammonium nitrate In tetrahydrofuran at 130℃; for 8h; Stage #3: With sulfuric acid at -5 - 0℃; for 0.5h;	88.6%

: 74-89-5
methylamine

: 506-77-4
cyanogen chloride

: 4245-76-5
N-methyl-N'-nitroguanidine

Conditions

Conditions	Yield
Stage #1: methylamine; cyanogen chloride With sodium carbonate In tetrahydrofuran at -10 - -5℃; for 1h; Stage #2: With ammonium nitrate In tetrahydrofuran at 130℃; for 8h; Stage #3: With sulfuric acid at -5 - 0℃; for 0.5h;	86%

: N-nitro-N'-methyl thiourea

: 4245-76-5
N-methyl-N'-nitroguanidine

Conditions

Conditions	Yield
With monomethanolamine In methanol at 20 - 80℃; for 4.75h; Temperature;	85%

: 556-88-7
nitroguanidine

: 74-89-5
methylamine

: 4245-76-5
N-methyl-N'-nitroguanidine

Conditions

Conditions	Yield
In water at 10 - 30℃; for 5h; Temperature; Reagent/catalyst; Sealed tube;	79.58%
at 60 - 70℃;

: 556-88-7
nitroguanidine

: 593-51-1
methylamine hydrochloride

A: 4245-76-5
N-methyl-N'-nitroguanidine

B: 101250-97-9
N',N''-dimethyl-N-nitroguanidine

Conditions

Conditions	Yield
With potassium hydroxide

...Expand

: 1866-88-2, 126979-75-7, 598-12-9
methyl-guanidine; sulfate

: 4245-76-5
N-methyl-N'-nitroguanidine

Conditions

Conditions	Yield
With sulfuric acid; potassium nitrate

: 2986-25-6
methyl nitrocarbamimidothioate

: 74-89-5
methylamine

: 4245-76-5
N-methyl-N'-nitroguanidine

: 70-25-7
N-Methyl-N'-nitro-N-nitrosoguanidine

: 7697-37-2
nitric acid

: 4245-76-5
N-methyl-N'-nitroguanidine

Conditions

Conditions	Yield
at -40℃;

: 6810-09-9
MNNG

: 7697-37-2
nitric acid

: 4245-76-5
N-methyl-N'-nitroguanidine

: 471-29-4
1-methylguanidine

: 7664-93-9
sulfuric acid

: 7697-37-2
nitric acid

: 4245-76-5
N-methyl-N'-nitroguanidine

Conditions

Conditions	Yield
at 25℃; Rate constant;
at 15 - 45℃; Equilibrium constant;

...Expand

: 70-25-7
N-Methyl-N'-nitro-N-nitrosoguanidine

: 100-61-8
N-methylaniline

ethanol <75 percent >: ethanol <75 percent >

: 4245-76-5
N-methyl-N'-nitroguanidine

Conditions

Conditions	Yield
at 83℃;

...Expand

: 70-25-7
N-Methyl-N'-nitro-N-nitrosoguanidine

ethanol <95 percent >: ethanol <95 percent >

: 4245-76-5
N-methyl-N'-nitroguanidine

Conditions

Conditions	Yield
bei laengerem Kochen;

methylguanidine nitrate: methylguanidine nitrate

: 4245-76-5
N-methyl-N'-nitroguanidine

Conditions

Conditions	Yield
With sulfuric acid

: 546-82-7
N-methylguanidine nitrate

concentrated H2SO4: concentrated H2SO4

: 4245-76-5
N-methyl-N'-nitroguanidine

Conditions

Conditions	Yield
unter starker Kuehlung;

: 420-04-2
CYANAMID

: 7664-93-9
sulfuric acid

: 71-36-3
butan-1-ol

: 4245-76-5
N-methyl-N'-nitroguanidine

...Expand

: 50-00-0
formaldehyd

: 4245-76-5
N-methyl-N'-nitroguanidine

: 3-methyl-4-(nitromethylidene)-1,3,5-oxadiazinane

Conditions

Conditions	Yield
With sulfuric acid; acetic acid at 70℃; for 9h;	98.5%

: 50-00-0
formaldehyd

: 4245-76-5
N-methyl-N'-nitroguanidine

: 153719-38-1
3,6-dihydro-3-methyl-N-nitro-2H-1,3,5-oxadiazin-4-amine

Conditions

Conditions	Yield
With sulfuric acid; acetic acid In water at 46 - 78℃; for 14h; Temperature; Large scale;	85%
With acetic acid at 70℃; for 8h;

: 4245-76-5
N-methyl-N'-nitroguanidine

: 13830-58-5
N-methyl-N'-nitrosoguanidine

Conditions

Conditions	Yield
With ethanol; ammonium chloride; zinc at 10 - 15℃;
With methanol; nickel under 88260.9 Torr;

: 4245-76-5
N-methyl-N'-nitroguanidine

: 70-25-7
N-Methyl-N'-nitro-N-nitrosoguanidine

Conditions

Conditions	Yield
With nitric acid; sodium nitrite at 10℃;

: 4245-76-5
N-methyl-N'-nitroguanidine

: 6810-09-9
MNNG

Conditions

Conditions	Yield
With nitric acid; acetic anhydride

: 4245-76-5
N-methyl-N'-nitroguanidine

: 31106-59-9
1-Amino-3-methylguanidine

Conditions

Conditions	Yield
With platinum(IV) oxide; acetic acid under 95616 Torr; Hydrogenation;

: 4245-76-5
N-methyl-N'-nitroguanidine

: 141-97-9
ethyl acetoacetate

: 100114-70-3
3,6-dimethyl-2-nitroamino-3H-pyrimidin-4-one

: 4245-76-5
N-methyl-N'-nitroguanidine

: 74-89-5
methylamine

A: 34653-93-5
1,3,5-trimethyl-[1,3,5]triazinane-2,4,6-triylidenetriamine

B: 3324-71-8
N,N'-dimethyl-guanidine

Conditions

Conditions	Yield
With water under 4927.9 Torr;

...Expand

: 4245-76-5
N-methyl-N'-nitroguanidine

: 74-89-5
methylamine

: 598-50-5
N-Methylurea

Conditions

Conditions	Yield
With water

: 4245-76-5
N-methyl-N'-nitroguanidine

: 98-74-8
4-Nitrobenzenesulfonyl chloride

: N-methyl-N'-nitro-N-(4-nitro-benzenesulfonyl)-guanidine

: 4245-76-5
N-methyl-N'-nitroguanidine

: 121-60-8
p-acetylaminobenzenesulfonyl chloride

: N-(N-acetyl-sulfanilyl)-N-methyl-N'-nitro-guanidine

: 4245-76-5
N-methyl-N'-nitroguanidine

: Sodium; (Z)-3-benzo[1,3]dioxol-5-yl-2-ethoxycarbonyl-propen-1-olate

: 38585-67-0
4-{[(2-aminoethyl)thio]methyl}-5-methylimidazole

A: 116608-85-6
SKF 93586 dihydrochloride

B: 116637-15-1
2-<2-(5-methyl-4-imidazolylmethylthio)ethylamino>-1-methyl-5-(3,4-methylenedioxybenzyl)-4-pyrimidone dihydrochloride

Conditions

Conditions	Yield
Yield given. Multistep reaction. Yields of byproduct given;

...Expand

: 4245-76-5
N-methyl-N'-nitroguanidine

aqueous sulfuric acid (72-81 percent ): aqueous sulfuric acid (72-81 percent )

: 471-29-4
1-methylguanidine

Conditions

Conditions	Yield
at 15 - 45℃; Rate constant; Hydrolysis;

: 4245-76-5
N-methyl-N'-nitroguanidine

aqueous sulfuric acid (72-99 percent ): aqueous sulfuric acid (72-99 percent )

: 471-29-4
1-methylguanidine

Conditions

Conditions	Yield
at 15 - 45℃; Equilibrium constant; Hydrolysis;

: 4245-76-5
N-methyl-N'-nitroguanidine

: 74-89-5
methylamine

A: 3324-71-8
N,N'-dimethyl-guanidine

B 1.3.5-trimethyl-isomelamine: 1.3.5-trimethyl-isomelamine

Conditions

Conditions	Yield
With carbon dioxide; water

...Expand

: 67-56-1
methanol

: 4245-76-5
N-methyl-N'-nitroguanidine

Raney nickel: Raney nickel

: 13830-58-5
N-methyl-N'-nitrosoguanidine

Conditions

Conditions	Yield
under 88260.9 Torr; Hydrogenation;

...Expand

: 4245-76-5
N-methyl-N'-nitroguanidine

: ammonium chloride

: 7732-18-5
water

zinc: zinc

: 13830-58-5
N-methyl-N'-nitrosoguanidine

Conditions

Conditions	Yield
at 10 - 15℃;

...Expand

: 4245-76-5
N-methyl-N'-nitroguanidine

: 7664-41-7
ammonia

: 7732-18-5
water

zinc: zinc

: 13830-58-5
N-methyl-N'-nitrosoguanidine

Conditions

Conditions	Yield
at 10 - 15℃;

...Expand

1-Methyl-3-nitroguanidine Consensus Reports

EPA Genetic Toxicology Program.

1-Methyl-3-nitroguanidine Specification

The IUPAC name of N-Methyl-N'-nitroguanidine is 2-methyl-1-nitroguanidine. With the CAS registry number 4245-76-5, it is also named as 1-Methyl-3-nitroguanidine. The product's categories are Guanidines; Nitrogen Compounds; Organic Building Blocks. Besides, it is white needle crystal, which should be sealed in a dark, ventilated and dry place. And this chemical is a pharmaceutical intermediate, pesticide intermediate. In addition, its molecular formula is C₂H₆N₄O₂ and molecular weight is 118.09.

The other characteristics of N-Methyl-N'-nitroguanidine can be summarized as: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.49; (4)ACD/LogD (pH 7.4): -0.53; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.93; (8)ACD/KOC (pH 7.4): 11.62; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 64.66 Å²; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 25.25 cm³; (15)Molar Volume: 75 cm³; (16)Polarizability: 10.01×10^-24cm³; (17)Surface Tension: 68.7 dyne/cm; (18)Density: 1.57 g/cm³; (19)Flash Point: 105.4 °C; (20)Melting Point: 153-155 °C; (21)Enthalpy of Vaporization: 48.79 kJ/mol; (22)Boiling Point: 250.7 °C at 760 mmHg; (23)Vapour Pressure: 0.0214 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is highly flammable. Please keep away from sources of ignition. It is also harmful by inhalation, in contact with skin and if swallowed. Moreover, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CN=C(N)N[N+](=O)[O-]
(2)InChI: InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)
(3)InChIKey: XCXKNNGWSDYMMS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD	oral	> 1gm/kg (1000mg/kg)		Toxicology and Industrial Health. Vol. 9, Pg. 457, 1993.

Product Name

1-Methyl-3-nitroguanidine

Synthetic route

1-Methyl-3-nitroguanidine Consensus Reports

1-Methyl-3-nitroguanidine Specification

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