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CAS No.: | 5465-96-3 |
---|---|
Name: | 2-Nitroaminoimidazoline |
Article Data: | 24 |
Molecular Structure: | |
Formula: | C3H6N4O2 |
Molecular Weight: | 130.106 |
Synonyms: | Imidazolidine,2-(nitroimino)- (6CI,7CI);2-Nitriminoimidazolidine;2-Nitramino-2-imidazoline;2-(Nitroimino)imidazolidine;2-(Nitroamino)-2-imidazoline;2-Nitroiminoimidazole;4,5-Dihydro-N-nitro-1H-imidazol-2-amine; |
Density: | 1.818 g/cm3 |
Melting Point: | 219-220 °C |
Boiling Point: | 255.06 °C at 760 mmHg |
Flash Point: | 108.057 °C |
Appearance: | white crystalline powder |
PSA: | 82.24000 |
LogP: | -0.09230 |
S,S-dimethyl N-(nitro)imidodithiocarbonate
2-(nitroimino)imidazolidine
Conditions | Yield |
---|---|
With ethylenediamine In chloroform | 96.1% |
ethylenediamine
S,S-dimethyl N-(nitro)imidodithiocarbonate
2-(nitroimino)imidazolidine
Conditions | Yield |
---|---|
In chloroform at 20℃; | 95% |
In chloroform at 20 - 27℃; | 93.2% |
In chloroform at 25 - 27℃; for 3h; | 93.2% |
2-(nitroimino)imidazolidine
Conditions | Yield |
---|---|
With ethylenediamine In chloroform | 92.3% |
Conditions | Yield |
---|---|
With hydrogenchloride at 56℃; for 8h; | 76% |
With hydrogenchloride In water at 60℃; for 8h; Inert atmosphere; | 62% |
With hydrogenchloride In water at 60℃; for 8h; | 61% |
Conditions | Yield |
---|---|
In water at 75℃; for 1.5h; | 72% |
Conditions | Yield |
---|---|
Stage #1: guanidine nitrate With sulfuric acid at 5 - 20℃; Stage #2: ethylenediamine With ammonium hydroxide at 45℃; for 12h; Temperature; | 70% |
Conditions | Yield |
---|---|
Cyclization; | 58% |
With hydrogenchloride In water |
Conditions | Yield |
---|---|
With potassium hydroxide | 37% |
methyl nitrocarbamimidothioate
water
ethylenediamine
2-(nitroimino)imidazolidine
2-(nitroimino)imidazolidine
Conditions | Yield |
---|---|
With potassium carbonate In acetonitrile at 20℃; for 6h; Inert atmosphere; | 94% |
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The 2-Nitroaminoimidazoline, with the CAS registry number 5465-96-3, is also known as N-Nitro-4,5-dihydro-1H-imidazol-2-amine. This chemical's molecular formula is C3H6N4O2 and molecular weight is 130.11. What's more, its IUPAC name is called N-(4,5-Dihydro-1H-imidazol-2-yl)nitramide.
Physical properties about 2-Nitroaminoimidazoline are: (1)ACD/LogP: -0.903; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.89; (4)ACD/LogD (pH 7.4): -0.98; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 6.46; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 82.24 Å2; (13)Index of Refraction: 1.732; (14)Molar Refractivity: 28.639 cm3; (15)Molar Volume: 71.571 cm3; (16)Polarizability: 11.353×10-24cm3; (17)Surface Tension: 89.467 dyne/cm; (18)Density: 1.818 g/cm3; (19)Flash Point: 108.057 °C; (20)Enthalpy of Vaporization: 49.252 kJ/mol; (21)Boiling Point: 255.06 °C at 760 mmHg; (22)Vapour Pressure: 0.0170 mmHg at 25 °C.
Preparation of 2-Nitroaminoimidazoline: this chemical can be prepared by ethane-1,2-diamine with nitroguanidine. This reaction needs reagent HCl at temperature of 56 °C. The reaction time is 8 hours. The yield is 76 %.
Uses of 2-Nitroaminoimidazoline: it is used to produce other chemicals. For example, it can react with 5-chloromethyl-2-chloropyridine to get 1-(6-chloronicotinyl)-2-nitroiminoimidazoline. The reaction occurs with reagent K2CO3 and solvent acetonitrile.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)N/C1=N/CCN1
(2) InChI: InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
(3) InChIKey: DJZWNSRUEJSEEB-UHFFFAOYSA-N