Ternidazole

Base Information

• Chemical Name: Ternidazole
• CAS No.: 1077-93-6
• Molecular Formula: C7H11N3O3
• Molecular Weight: 185.183
• Hs Code.: 2933290090
• European Community (EC) Number: 214-077-5
• UNII: 4N8R018QB0
• DSSTox Substance ID: DTXSID60862525
• Nikkaji Number: J7.238I
• Wikidata: Q27260224
• NCI Thesaurus Code: C76432
• ChEMBL ID: CHEMBL185647
• Mol file: 1077-93-6.mol

Synonyms:(3-(2-methyl-5-nitroimidazol-1-yl)-propan-1-ol);3-(2-methyl-5-nitroimidazol-1-yl)-propan-1-ol;ternidazole

Chemical Property of Ternidazole

Chemical Property:

• Vapor Pressure: 8.4E-08mmHg at 25°C
• Melting Point: 130 °C
• Refractive Index: 1.595
• Boiling Point: 419.919 °C at 760 mmHg
• PKA: 14.90±0.10(Predicted)
• Flash Point: 207.76 °C
• PSA: 83.87000
• Density: 1.382 g/cm³
• LogP: 1.00530
• XLogP3: -1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 185.08004122
• Heavy Atom Count: 13
• Complexity: 182

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-METHYL-5-NITROIMIDAZOLE-1-PROPANOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC=C(N1CCCO)[N+](=O)[O-]
• Uses: 2-Methyl-5-nitroimidazole-1-propanol is a nitroimidazole metabolite in urine.

Technology Process of Ternidazole

There total 2 articles about Ternidazole 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:

2-methyl-5-nitro-1H-imidazole (696-23-1,88054-22-2) + 1-chloro-3-hydroxypropane (627-30-5) → 1-(3-hydroxypropyl)-2-methyl-5-nitro-1H-imidazole (1077-93-6)

Guidance literature:

In water;

Reference yield:

→ 1-(3-hydroxypropyl)-2-methyl-5-nitro-1H-imidazole (1077-93-6)

Guidance literature:

1-(3-Hydroxy-propyl)-2-methyl-5-nitro-imidazol, Toluol-4-sulfonsaeure;

Reference yield: 78.0%

1,1-Diphenylmethanol (91-01-0) + 1-(3-hydroxypropyl)-2-methyl-5-nitro-1H-imidazole (1077-93-6) → 1-(3-benzhydryloxy-propyl)-2-methyl-5-nitro-1H-imidazole

Guidance literature:

With toluene-4-sulfonic acid; In benzene; for 4h; Heating;

DOI:10.1021/jm010904a

upstream raw materials:

2-methyl-5-nitro-1H-imidazole

1-chloro-3-hydroxypropane

Refernces