2-(4-Nitro-1H-imidazol-1-yl)ethanol

Base Information

• Chemical Name: 2-(4-Nitro-1H-imidazol-1-yl)ethanol
• CAS No.: 5006-69-9
• Molecular Formula: C₅H₇N₃O₃
• Molecular Weight: 157.129
• European Community (EC) Number: 641-570-6
• UNII: UD15593HGR
• DSSTox Substance ID: DTXSID80382694
• Wikidata: Q27291023
• Mol file: 5006-69-9.mol

Synonyms:5006-69-9;2-(4-Nitro-1H-imidazol-1-yl)ethanol;2-(4-nitroimidazol-1-yl)ethanol;4-Nitro-1H-imidazole-1-ethanol;UNII-UD15593HGR;Imidazole-1-ethanol, 4-nitro-;KIH-855;1H-Imidazole-1-ethanol, 4-nitro-;SS-166-1;UD15593HGR;2-(4-nitro-1H-imidazol-1-yl)ethan-1-ol;Metronidazole impurity C [USP-MC];ZINC03944768;Metronidazole Impurity C;DTXSID80382694;BCP32919;AKOS009225410;FT-0672795;EN300-1252406;Q27291023

Chemical Property of 2-(4-Nitro-1H-imidazol-1-yl)ethanol

Chemical Property:

• Melting Point: 117-118 °C(Solv: ethyl acetate (141-78-6))
• Boiling Point: 425.2±25.0 °C(Predicted)
• PKA: 14.42±0.10(Predicted)
• PSA: 83.87000
• Density: 1.53±0.1 g/cm3(Predicted)
• LogP: 0.30680
• Storage Temp.: Refrigerator
• Solubility.: Acetonitrile (Slightly),Chloroform (Slightly), DMSO (Slightly), Methanol (Slight
• XLogP3: -1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 157.04874109
• Heavy Atom Count: 11
• Complexity: 146

Purity/Quality:

99%, ^*data from raw suppliers

4-Nitro-1H-imidazole-1-ethanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(N=CN1CCO)[N+](=O)[O-]
• Uses: 4-Nitro-1H-imidazole-1-ethanol is useful for preparing next-generation hypoxic tumor cell radiosensitizers.

Technology Process of 2-(4-Nitro-1H-imidazol-1-yl)ethanol

There total 4 articles about 2-(4-Nitro-1H-imidazol-1-yl)ethanol 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: 97.0%

1-(2-((tert-butyldimethylsilyl)oxy)ethyl)-4-nitro-1H-imidazole → 2-(4-nitro-1H-imidazol-1-yl)ethanol (5006-69-9)

Guidance literature:

With acetic acid; In tetrahydrofuran; water; at 20 ℃; for 72h;

DOI:10.1021/acs.jmedchem.7b01678

Reference yield:

1H-4(5)-nitroimidazole (3034-38-6) + 2-bromoethanol (540-51-2) → 2-(4-nitro-1H-imidazol-1-yl)ethanol (5006-69-9)

Guidance literature:

With potassium carbonate; potassium iodide; In acetone; for 12h;

DOI:10.1016/j.bmcl.2019.02.021

Reference yield:

(4-nitro-imidazol-1-yl)-acetic acid methyl ester (13230-21-2) → 2-(4-nitro-1H-imidazol-1-yl)ethanol (5006-69-9)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; Reflux;

DOI:10.1016/j.bmcl.2010.12.117

upstream raw materials:

(4-nitro-imidazol-1-yl)-acetic acid methyl ester

1H-4⁽⁵⁾-nitroimidazole

2-bromoethanol

Downstream raw materials:

C₁₈H₂₂F₂N₄O₃

N-[5-[[3-cyano-7-[[1-(2-hydroxyethyl)imidazol-4-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]acetamide

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