Amitrole

Base Information

• Chemical Name: Amitrole
• CAS No.: 61-82-5
• Deprecated CAS: 11121-00-9,155-25-9,16681-74-6,29212-82-6,30922-30-6,6051-75-8,151517-46-3,63598-72-1,64598-23-8,1057722-43-6,2356230-47-0,151517-46-3,155-25-9,16681-74-6,29212-82-6,30922-30-6,6051-75-8,63598-72-1,64598-23-8
• Molecular Formula: C2H4N4
• Molecular Weight: 84.0806
• Hs Code.: 29339990
• European Community (EC) Number: 200-521-5,265-695-7
• ICSC Number: 0631
• NSC Number: 34809,7243
• UN Number: 3077,2588
• UNII: ZF80H5GXUF
• DSSTox Substance ID: DTXSID0020076
• Nikkaji Number: J2.345K
• Wikipedia: 3-amino-1,2,4-triazole
• Wikidata: Q423314
• NCI Thesaurus Code: C44331
• Metabolomics Workbench ID: 52240
• ChEMBL ID: CHEMBL232801
• Mol file: 61-82-5.mol

Synonyms:3-Amino-1,2,4-triazole;Aminotriazole;Amitrole

Chemical Property of Amitrole

Chemical Property:

• Appearance/Colour: white powder or crystals
• Vapor Pressure: 0.0295mmHg at 25°C
• Melting Point: 150-153 °C(lit.)
• Refractive Index: 1.739
• Boiling Point: 347.243 °C at 760 mmHg
• PKA: 11.14±0.20(Predicted)
• Flash Point: 190.729 °C
• PSA: 56.73000
• Density: 1.477 g/cm³
• LogP: -0.42690
• Storage Temp.: −20°C
• Solubility.: 280g/l
• Water Solubility.: 280 g/L (20 ºC)
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 84.043596145
• Heavy Atom Count: 6
• Complexity: 44.8
• Transport DOT Label: Class 9

Purity/Quality:

99% ^*data from raw suppliers

TR2 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N
• Hazard Codes: Xn,N,T
• Statements: 48/22-51/53-63-40-61
• Safety Statements: 13-36/37-61-45-53

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Pesticides -> Herbicides, Other
• Canonical SMILES: C1=NNC(=N1)N
• Inhalation Risk: A nuisance-causing concentration of airborne particles can be reached on spraying.
• Effects of Short Term Exposure: The substance is mildly irritating to the eyes and skin.
• Effects of Long Term Exposure: Tumours have been detected in experimental animals but may not be relevant to humans.
• Uses: Nonselective, foliage-applied, systemic, triazole herbicide used in uncropped land and orchards to control certain grasses and to kill annual and perennial grasses and weeds. It is also effective on poison ivy, poison oak and aquatic weeds catalase inhibitor Herbicide; plant regulator.

Technology Process of Amitrole

There total 29 articles about Amitrole 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: 100.0%

6-nitro-7-oxo-1,2,4-triazolo<1,5-a>pyrimidine (103778-82-1) → 3(5)-amino-1,2,4-triazole (61-82-5) + 4-nitro-3-pyrazolone hydrazinium salt (137811-92-8)

Guidance literature:

With hydrazine hydrate; In isopropyl alcohol; for 0.5h; Heating;

DOI:10.1007/BF00474001

Reference yield: 93.0%

formic acid (64-18-6) + aminoguanidine bicarbonate (2582-30-1) → 3(5)-amino-1,2,4-triazole (61-82-5)

Guidance literature:

formic acid; aminoguanidine bicarbonate; at 20 ℃;

In toluene; for 20h; Reflux;

DOI:10.3390/molecules16098083

Reference yield: 70.0%

6-nitro-1,2,4-triazolo[1,5-a]pyrimidine (80772-98-1) + aniline (62-53-3) → 3(5)-amino-1,2,4-triazole (61-82-5) + C15H13N3O2 (97394-25-7)

Guidance literature:

In butan-1-ol; at 100 ℃; for 0.5h; Mechanism; other substituted 6-nitroazolo<1,5-a>pyrimidines, other arylamines, other solvents;

upstream raw materials:

5-amino-1H-[1,2,4]triazole-3-carboxylic acid

acetic acid

formylamino-guanidine; nitrate

6-nitro-1,2,4-triazolo[1,5-a]pyrimidine

Downstream raw materials:

4,7-dihydro-1,2,4-triazolo<1,5-a>pyrimidin-7-one

4,7-dihydro-5-methyl-7-oxo[1,2,4]triazolo[1,5-a]pyrimidine

furan-2-ylmethylene-(1H-1,2,4-triazol-3-yl)amine

2-[1H-(1,2,4)triazole-3-yl]-isoindole-1,3-dione

Refernces

Identification of 2-anilino-9-methoxy-5, 7-dihydro-6H-pyrimido[5, 4-d][l]benzazepin-6-ones as dual PLK1/VEGF-R2 kinase inhibitor chemotypes by structure-based lead generation

10.1021/jm901388c

The study presents the identification and development of dual PLK1/VEGF-R2 kinase inhibitors based on the 2-anilino-9-methoxy-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-ones chemotype. Researchers explored the potential of the d-annulated 1-benzazepin-2-one scaffold, found in the paullone family of kinase inhibitors, as a template for designing inhibitors that could target both PLK1 and VEGF-R2. They synthesized and tested various scaffolds, finding that those with a 9-methoxy group on the scaffold showed additional PLK1 inhibitory activity beyond their VEGFR2 inhibition. The study includes detailed synthetic methods, biological evaluations, and molecular docking studies to understand the binding modes of the compounds. The most promising compounds were found to inhibit VEGF-R2 autophosphorylation in human umbilical vein endothelial cells, sprouting of endothelial cell speroids, and proliferation of various cancer cell lines, offering a potential therapeutic approach for cancer treatment by targeting both cell division and tumor vascularization.

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