Product Name

  • Name

    1H-Imidazol-5-amine,1-methyl-4-nitro-(9CI)

  • EINECS
  • CAS No. 4531-54-8
  • Article Data10
  • CAS DataBase
  • Density 1.67 g/cm3
  • Solubility
  • Melting Point
  • Formula C4H6N4O2
  • Boiling Point 435 °C at 760 mmHg
  • Molecular Weight 142.117
  • Flash Point 216.9 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 4531-54-8 (1H-Imidazol-5-amine,1-methyl-4-nitro-(9CI))
  • Hazard Symbols
  • 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;
  • PSA 89.66000
  • LogP 1.01490

Synthetic route

1-methyl-4,5-dinitro-1H-imidazole
19183-15-4

1-methyl-4,5-dinitro-1H-imidazole

1-methyl-4-nitro-1H-imidazol-5-amine
4531-54-8

1-methyl-4-nitro-1H-imidazol-5-amine

Conditions
ConditionsYield
With ammonia In water; acetone at 20℃; for 2h; Time;95.17%
1-methyl-4,5-dinitro-1H-imidazole
19183-15-4

1-methyl-4,5-dinitro-1H-imidazole

A

1-methyl-4-nitro-1H-imidazol-5-amine
4531-54-8

1-methyl-4-nitro-1H-imidazol-5-amine

B

4-amino-1-methyl-5-nitroimidazole
4875-33-6

4-amino-1-methyl-5-nitroimidazole

Conditions
ConditionsYield
With ammonium hydroxide In acetone at 20℃; for 0.5h;A 95%
B 3%
5-chloro-1-methyl-4-nitroimidazole
4897-25-0

5-chloro-1-methyl-4-nitroimidazole

1-methyl-4-nitro-1H-imidazol-5-amine
4531-54-8

1-methyl-4-nitro-1H-imidazol-5-amine

Conditions
ConditionsYield
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
morpholine
110-91-8

morpholine

cyclohexanone
108-94-1

cyclohexanone

5-azido-1-methyl-4-nitro-1H-imidazole
124641-94-7

5-azido-1-methyl-4-nitro-1H-imidazole

A

1-methyl-4-nitro-1H-imidazol-5-amine
4531-54-8

1-methyl-4-nitro-1H-imidazol-5-amine

B

(E)-1-cyclopentyl-N-(1-methyl-4-nitro-1H-imidazol-5-yl)-1-morpholinomethanimine

(E)-1-cyclopentyl-N-(1-methyl-4-nitro-1H-imidazol-5-yl)-1-morpholinomethanimine

Conditions
ConditionsYield
In methanol at 50℃; for 2h; Mechanism; Solvent; Temperature; Reagent/catalyst; Sealed tube;A n/a
B 89%
...Expand
1-methyl-4-nitro-1H-imidazole
3034-41-1

1-methyl-4-nitro-1H-imidazole

1-methyl-4-nitro-1H-imidazol-5-amine
4531-54-8

1-methyl-4-nitro-1H-imidazol-5-amine

Conditions
ConditionsYield
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-sulphenamide36%
1-methyl-4-nitro-1H-imidazol-5-amine
4531-54-8

1-methyl-4-nitro-1H-imidazol-5-amine

N-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(6-(methylsulfonyl)pyrimidin-4-yl)pyridin-2-amine

N-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(6-(methylsulfonyl)pyrimidin-4-yl)pyridin-2-amine

6-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-N-(3-methyl-5-nitroimidazol-4-yl)pyrimidin-4-amine

6-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-N-(3-methyl-5-nitroimidazol-4-yl)pyrimidin-4-amine

Conditions
ConditionsYield
With potassium tert-butylate In N,N-dimethyl-formamide at 40℃; for 12h; Inert atmosphere;56%
1-methyl-4-nitro-1H-imidazol-5-amine
4531-54-8

1-methyl-4-nitro-1H-imidazol-5-amine

hydroxy-methylamino-acetic acid amide

hydroxy-methylamino-acetic acid amide

Conditions
ConditionsYield
With hydrogenchloride
1-methyl-4-nitro-1H-imidazol-5-amine
4531-54-8

1-methyl-4-nitro-1H-imidazol-5-amine

1-methyl-1H-imidazole-4,5-diamine dihydrochloride

1-methyl-1H-imidazole-4,5-diamine dihydrochloride

Conditions
ConditionsYield
With reducing agent In methanol; water under 2250.23 Torr;

1H-Imidazol-5-amine,1-methyl-4-nitro- 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

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