Name: 1-Methyl-3-nitroguanidine
SKU: 4245-76-5

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Basic Information

Molecular Structure:
CAS No.:	4245-76-5
Name:	1-Methyl-3-nitroguanidine
Article Data:	32

Formula:	C₂H₆N₄O₂
Molecular Weight:	118.095
Synonyms:	Guanidine,1-methyl-2-nitro- (6CI,7CI,8CI);MNG;N-Methyl-N'-nitroguanidine;NSC 11887;
Density:	1.57 g/cm³
Melting Point:	153-155 °C
Boiling Point:	250.7 °C at 760 mmHg
Flash Point:	105.4 °C
Solubility:	14g/L at 25℃
Appearance:	white crystalline powder
Hazard Symbols:	Xn, F
Risk Codes:	11-20/21/22-36/37/38
Safety:	16-26-36/37/39-48
Transport Information:	UN 1325 4.1/PG 2
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

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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.