2-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol

Base Information

• Chemical Name: 2-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol
• CAS No.: 108877-44-7
• Molecular Formula: C₁₃H₁₅N₃O
• Molecular Weight: 229.282
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60425376
• Wikidata: Q82238219
• ChEMBL ID: CHEMBL1707442
• Mol file: 108877-44-7.mol

Synonyms:108877-44-7;2-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol;2-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-phenol;2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol;Phenol,2-(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)-;2-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]-azepin-3-yl)benzenol;2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenol;Oprea1_444973;MLS001166003;CHEMBL1707442;DTXSID60425376;HMS1726I09;HMS2857N04;MFCD02701039;AKOS000122025;SMR000550281;CS-0213116;FT-0681979;EN300-03216;1W-0832;SR-01000306853;J-506150;SR-01000306853-1;Z55729712

Chemical Property of 2-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.68
• Boiling Point: 453.526 °C at 760 mmHg
• Flash Point: 228.084 °C
• PSA: 50.94000
• Density: 1.319 g/cm³
• LogP: 2.37710
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 229.121512110
• Heavy Atom Count: 17
• Complexity: 261

Purity/Quality:

97% ^*data from raw suppliers

2-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=NN=C(N2CC1)C3=CC=CC=C3O

Technology Process of 2-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol

There total 2 articles about 2-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol 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:

O-methylcaprolactim (2525-16-8) + 2-Hydroxybenzoylhydrazine (936-02-7) → 3-(2-Hydroxyphenyl)-4,5-pentamethylen-1,2,4-triazol (108877-44-7)

Guidance literature:

With methanol;

Reference yield:

→ 3-(2-Hydroxyphenyl)-4,5-pentamethylen-1,2,4-triazol (108877-44-7)

Guidance literature:

Caprolactim-O-methylether, 2-Hydroxybenzoylhydrazin/MeOH;

upstream raw materials:

O-methylcaprolactim

2-Hydroxybenzoylhydrazine

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