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| CAS No.: | 4531-54-8 |
|---|---|
| Name: | 1H-Imidazol-5-amine,1-methyl-4-nitro-(9CI) |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C4H6N4O2 |
| Molecular Weight: | 142.117 |
| Synonyms: | Imidazole,5-amino-1-methyl-4-nitro- (7CI,8CI);5-Amino-1-methyl-4-nitroimidazole;NSC400013;3-Methyl-5-nitroimidazol-4-amine;1-Methyl-4-nitro-1H-imidazol-5-amine; |
| Density: | 1.67 g/cm3 |
| Boiling Point: | 435 °C at 760 mmHg |
| Flash Point: | 216.9 °C |
| PSA: | 89.66000 |
| LogP: | 1.01490 |
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- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 19183-15-4
1-methyl-4,5-dinitro-1H-imidazole
- 4531-54-8
1-methyl-4-nitro-1H-imidazol-5-amine
| Conditions | Yield |
|---|---|
| With ammonia In water; acetone at 20℃; for 2h; Time; | 95.17% |
- 19183-15-4
1-methyl-4,5-dinitro-1H-imidazole
A
- 4531-54-8
1-methyl-4-nitro-1H-imidazol-5-amine
B
- 4875-33-6
4-amino-1-methyl-5-nitroimidazole
| Conditions | Yield |
|---|---|
| With ammonium hydroxide In acetone at 20℃; for 0.5h; | A 95% B 3% |
| Conditions | Yield |
|---|---|
| With ammonia In methanol at 100℃; for 16h; Autoclave; | 91% |
| With ammonium hydroxide In methanol under 6900.69 Torr; for 24h; Autoclave; | 19% |
| With ethanol; ammonia |
- 110-91-8
morpholine
- 108-94-1
cyclohexanone
- 124641-94-7
5-azido-1-methyl-4-nitro-1H-imidazole
A
- 4531-54-8
1-methyl-4-nitro-1H-imidazol-5-amine
| Conditions | Yield |
|---|---|
| In methanol at 50℃; for 2h; Mechanism; Solvent; Temperature; Reagent/catalyst; Sealed tube; | A n/a B 89% |
| Conditions | Yield |
|---|---|
| With trimethylhydrazinium iodide; sodium methylate In dimethyl sulfoxide at 25℃; for 10h; | 56% |
| With trimethylhydrazinium iodide; sodium methylate In dimethyl sulfoxide at 20℃; for 20h; | 56% |
| With N,N-tetramethylene-thiocarbamoyl-sulphenamide | 36% |
- 4531-54-8
1-methyl-4-nitro-1H-imidazol-5-amine
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In N,N-dimethyl-formamide at 40℃; for 12h; Inert atmosphere; | 56% |
- 4531-54-8
1-methyl-4-nitro-1H-imidazol-5-amine
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
- 4531-54-8
1-methyl-4-nitro-1H-imidazol-5-amine
| Conditions | Yield |
|---|---|
| With reducing agent In methanol; water under 2250.23 Torr; |
- Total:16 Page 1 of 1 1
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Specification
The 1H-Imidazol-5-amine,1-methyl-4-nitro-, with the CAS registry number 4531-54-8, is also known as 1-methyl-4-nitro-1H-imidazol-5-amine. It belongs to the product category of Nitro. This chemical's molecular formula is C4H6N4O2 and molecular weight is 142.12. What's more, its IUPAC name is 3-methyl-5-nitroimidazol-4-amine.
Physical properties of 1H-Imidazol-5-amine,1-methyl-4-nitro- are: (1)ACD/LogP: -0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.85; (4)ACD/LogD (pH 7.4): -0.85; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.24; (8)ACD/KOC (pH 7.4): 8.24; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 66.88 Å2; (13)Index of Refraction: 1.698; (14)Molar Refractivity: 32.82 cm3; (15)Molar Volume: 85 cm3; (16)Polarizability: 13.01×10-24cm3; (17)Surface Tension: 78.3 dyne/cm; (18)Density: 1.67 g/cm3; (19)Flash Point: 216.9 °C; (20)Enthalpy of Vaporization: 69.13 kJ/mol; (21)Boiling Point: 435 °C at 760 mmHg; (22)Vapour Pressure: 9.04E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1C=NC(=C1N)[N+](=O)[O-]
(2)InChI: InChI=1S/C4H6N4O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,5H2,1H3
(3)InChIKey: GJVMTMXQJDQJSS-UHFFFAOYSA-N