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CAS No.: | 4245-76-5 |
---|---|
Name: | 1-Methyl-3-nitroguanidine |
Article Data: | 32 |
Molecular Structure: | |
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 |
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% |
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-methyl-N'-nitroguanidine
Conditions | Yield |
---|---|
With monomethanolamine In methanol at 20 - 80℃; for 4.75h; Temperature; | 85% |
Conditions | Yield |
---|---|
In water at 10 - 30℃; for 5h; Temperature; Reagent/catalyst; Sealed tube; | 79.58% |
at 60 - 70℃; |
nitroguanidine
methylamine hydrochloride
A
N-methyl-N'-nitroguanidine
B
N',N''-dimethyl-N-nitroguanidine
Conditions | Yield |
---|---|
With potassium hydroxide |
methyl-guanidine; sulfate
N-methyl-N'-nitroguanidine
Conditions | Yield |
---|---|
With sulfuric acid; potassium nitrate |
Conditions | Yield |
---|---|
at -40℃; |
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EPA Genetic Toxicology Program.
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. |