Cyanotemozolomide

Base Information

• Chemical Name: Cyanotemozolomide
• CAS No.: 287964-59-4
• Molecular Formula: C₆H₄N₆O₄
• Molecular Weight: 224.136
• UNII: 7H0G4H1HOV
• DSSTox Substance ID: DTXSID30450817
• Nikkaji Number: J910.024E
• Wikidata: Q72459211
• Mol file: 287964-59-4.mol

Synonyms:Cyanotemozolomide;114601-31-9;8-Descarboxamido-8-cyano Temozolomide;7H0G4H1HOV;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile;3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile;8-Cyano-3-methyl-(3H)-imidazo(5,1-d)-tetrazin-4-one;3,4-Dihydro-3-methyl-4-oxoimidazo(5,1-d)-1,2,3,5-tetrazine-8-carbonitrile;3-Methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carbonitrile;3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carbonitrile;Imidazo(5,1-d)-1,2,3,5-tetrazine-8-carbonitrile, 3,4-dihydro-3-methyl-4-oxo-;8-Descarboxamido-8-cyanotemozolomide (3,4-Dihydro-3-methyl-4-oxo-imidazo[5,1-d]-1,2,3,5-tetrazine-8-carbonitrile);Cyano Temozomide;Temozolomide_cyano;8-Cyano-3-methyl-[3H]-imidazo[5,1-d]-tetrazin-4-one;Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carbonitrile, 3,4-dihydro-3-methyl-4-oxo-;Temozolomide Imp. C (EP);Temozolomide Impurity C;2-cumyl-5phenyltrazole;Cyanotemozol omide [USP];UNII-7H0G4H1HOV;Temozolomide impurity C [EP];SCHEMBL3810328;DTXSID30450817;AKOS006331999;CYANOTEMOZOL OMIDE [USP IMPURITY];AC-28360;TEMOZOLOMIDE IMPURITY C [EP IMPURITY];EN300-8086624;Temozolomide impurity, cyanotemozol omide [USP];J-017265;TEMOZOLOMIDE IMPURITY, CYANOTEMOZOL OMIDE [USP IMPURITY];8-Cyano-3-methylimidazo[5,1-d]-1,2,3,5-tetrazin-4(3H)-one;3-methyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile

Chemical Property of Cyanotemozolomide

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.84
• Boiling Point: 415.285 °C at 760 mmHg
• PKA: 14.41±0.20(Predicted)
• Flash Point: 204.958 °C
• Density: 1.743 g/cm³
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 176.04465877
• Heavy Atom Count: 13
• Complexity: 316

Purity/Quality:

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

1,4-Dihydro-3-nitro-4-oxo-imidazo[5,1-c][1,2,4]triazine-8-carboxamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=O)N2C=NC(=C2N=N1)C#N
• Uses: Cyanotemozolomide is a derivative of temozolomide (T01775), which is an antineoplastic agent.

Technology Process of Cyanotemozolomide

There total 2 articles about Cyanotemozolomide 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: 60.0%

2-(5-carbamoyl-3H-imidazol-4-ylazo)-2-nitro-malonic acid diethyl ester (287964-47-0) → 3-nitro-4-oxo-1,4-dihydro-imidazo[5,1-c][1,2,4]triazine-8-carboxylic acid amide (287964-59-4)

Guidance literature:

With potassium hydroxide; In ethanol; for 1.5h; Heating;

DOI:10.1007/BF02252008

Reference yield:

4-chloro-3-nitro-imidazo[5,1-c][1,2,4]triazine-8-carboxylic acid amide (287964-78-7) → 3-nitro-4-oxo-1,4-dihydro-imidazo[5,1-c][1,2,4]triazine-8-carboxylic acid amide (287964-59-4)

Guidance literature:

With sodium hydroxide; In methanol; at 50 ℃; for 0.25h;

DOI:10.1007/BF02252008

upstream raw materials:

4-chloro-3-nitro-imidazo[5,1-c][1,2,4]triazine-8-carboxylic acid amide

2-(5-carbamoyl-3H-imidazol-4-ylazo)-2-nitro-malonic acid diethyl ester

Refernces