1-methyl-4-nitro-1H-Imidazole-5-carbaldehyde

Base Information

• Chemical Name: 1-methyl-4-nitro-1H-Imidazole-5-carbaldehyde
• CAS No.: 85012-73-3
• Molecular Formula: C5H5N3O3
• Molecular Weight: 155.113
• DSSTox Substance ID: DTXSID90516120
• Wikidata: Q82377386
• Mol file: 85012-73-3.mol

Synonyms:85012-73-3;1-methyl-4-nitro-1H-Imidazole-5-carbaldehyde;3-METHYL-5-NITRO-3H-IMIDAZOLE-4-CARBALDEHYDE;3-METHYL-5-NITROIMIDAZOLE-4-CARBALDEHYDE;1H-Imidazole-5-carboxaldehyde, 1-methyl-4-nitro-;SCHEMBL4575394;DTXSID90516120;MFCD18432538;SB39016;CS-0083010;1-methyl-4-nitro-1H-Imidazole-5-carboxaldehyde

Chemical Property of 1-methyl-4-nitro-1H-Imidazole-5-carbaldehyde

Chemical Property:

• Boiling Point: 422.974 °C at 760 mmHg
• PKA: -2.82±0.61(Predicted)
• Flash Point: 209.608 °C
• PSA: 80.71000
• Density: 1.525 g/cm³
• LogP: 0.66400
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 155.03309103
• Heavy Atom Count: 11
• Complexity: 178

Purity/Quality:

97% ^*data from raw suppliers

1-Methyl-4-nitro-1H-imidazole-5-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC(=C1C=O)[N+](=O)[O-]

Technology Process of 1-methyl-4-nitro-1H-Imidazole-5-carbaldehyde

There total 5 articles about 1-methyl-4-nitro-1H-Imidazole-5-carbaldehyde which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 80.0%

5-hydroxymethyl-1-methyl-4-nitro-1H-imidazole (85012-71-1) → 1-methyl-4-nitroimidazole-5-carbaldehyde (85012-73-3)

Guidance literature:

With manganese(IV) oxide; In chloroform; for 0.5h; Heating;

DOI:10.1002/1521-4184(200203)335:2/3<69::AID-ARDP69>3.0.CO;2-8

Reference yield: 15.0%

C4H2N3O3(1-)*Ag(1+) (105557-98-0) + methyl iodide (74-88-4) → 1-methyl-5-nitro-1H-imidazole-4-carboxaldehyde (85012-72-2) + 1-methyl-4-nitroimidazole-5-carbaldehyde (85012-73-3)

Guidance literature:

In benzene; for 8h; Title compound not separated from byproducts; Heating;

Reference yield:

(1-methyl-1H-imidazol-5-yl)methanol (38993-84-9) → 1-methyl-4-nitroimidazole-5-carbaldehyde (85012-73-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: SOCl₂ / CHCl₃ / 1 h / Heating

1.2: HNO₃; H₂SO₄; water / 2 h / 20 °C

1.3: 60 percent / water / propan-2-ol / 24 h / Heating

2.1: 80 percent / MnO₂ / CHCl₃ / 0.5 h / Heating

With manganese(IV) oxide; thionyl chloride; In chloroform;

upstream raw materials:

C₄H₂N₃O₃^(1-)*Ag⁽¹⁺⁾

methyl iodide

5-dichloromethyl-1-methyl-4-nitroimidazole

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

Downstream raw materials:

C₁₃H₈ClN₃O₄

C₁₃H₈ClN₃O₄

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