4,5,6,7-Tetrahydro-3-(4-methoxyphenyl)-1H-indazole

Base Information

• Chemical Name: 4,5,6,7-Tetrahydro-3-(4-methoxyphenyl)-1H-indazole
• CAS No.: 58413-04-0
• Molecular Formula: C14H16 N2 O
• Molecular Weight: 228.294
• European Community (EC) Number: 261-241-7
• DSSTox Substance ID: DTXSID40973966
• Nikkaji Number: J296.929G
• Wikidata: Q82958086
• Mol file: 58413-04-0.mol

Synonyms:58413-04-0;3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1h-indazole;EINECS 261-241-7;4,5,6,7-Tetrahydro-3-(4-methoxyphenyl)-1H-indazole;DTXSID40973966

Chemical Property of 4,5,6,7-Tetrahydro-3-(4-methoxyphenyl)-1H-indazole

Chemical Property:

• Vapor Pressure: 2.95E-08mmHg at 25°C
• Boiling Point: 461.5°Cat760mmHg
• Flash Point: 165.2°C
• PSA: 37.91000
• Density: 1.158g/cm³
• LogP: 2.96410
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 228.126263138
• Heavy Atom Count: 17
• Complexity: 251

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C2=NNC3=C2CCCC3

Technology Process of 4,5,6,7-Tetrahydro-3-(4-methoxyphenyl)-1H-indazole

There total 5 articles about 4,5,6,7-Tetrahydro-3-(4-methoxyphenyl)-1H-indazole 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: 95.0%

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) + 4-methoxy-benzaldehyde (123-11-5) → 3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-indazole (58413-04-0)

Guidance literature:

cyclohexanone; 4-methoxy-benzaldehyde; With hydrazine hydrochloride; In methanol; at 55 ℃; Inert atmosphere;

With bromine; In methanol; at 0 - 10 ℃; for 0.5h; Inert atmosphere;

DOI:10.1055/s-0036-1591941

Reference yield: 78.0%

N-(2'-cyano-1'-oxoethyl)-1H-cyclohexanone hydrazone (4974-50-9) + 4-methoxy-benzaldehyde (123-11-5) → 3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-indazole (58413-04-0)

Guidance literature:

With triethylamine; In ethanol; for 3h; Heating;

DOI:10.1515/znb-1998-0417

Reference yield: 65.0%

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) + 4-methoxy-benzoyl chloride (100-07-2) → 3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-indazole (58413-04-0)

Guidance literature:

cyclohexanone; With lithium hexamethyldisilazane; In tetrahydrofuran; toluene; at 0 ℃;

4-methoxy-benzoyl chloride; In tetrahydrofuran; toluene; for 0.0166667h;

With hydrazine hydrate; acetic acid; In tetrahydrofuran; ethanol; toluene; for 0.0833333h;

DOI:10.1021/ol060570p

upstream raw materials:

N-(2'-cyano-1'-oxoethyl)-1H-cyclohexanone hydrazone

4-methoxy-benzaldehyde

cyclohexanone

4-methoxy-benzoyl chloride

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