3-Methylthio-2-phenyl-4,5,6,7-tetrahydro-2H-indazole

Base Information

• Chemical Name: 3-Methylthio-2-phenyl-4,5,6,7-tetrahydro-2H-indazole
• CAS No.: 871110-07-5
• Molecular Formula: C14H16 N2 S
• Molecular Weight: 244.36
• DSSTox Substance ID: DTXSID40469016
• Nikkaji Number: J2.267.991K
• Wikidata: Q82296576
• Mol file: 871110-07-5.mol

Synonyms:871110-07-5;3-Methylthio-2-phenyl-4,5,6,7-tetrahydro-2H-indazole;3-(Methylthio)-2-phenyl-4,5,6,7-tetrahydro-2H-indazole;3-methylsulfanyl-2-phenyl-4,5,6,7-tetrahydroindazole;3-(Methylsulfanyl)-2-phenyl-4,5,6,7-tetrahydro-2H-indazole;DTXSID40469016

Chemical Property of 3-Methylthio-2-phenyl-4,5,6,7-tetrahydro-2H-indazole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.656
• Boiling Point: 389.196°C at 760 mmHg
• Flash Point: 189.179°C
• PSA: 43.12000
• Density: 1.212g/cm³
• LogP: 3.47300
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 244.10341969
• Heavy Atom Count: 17
• Complexity: 253

Purity/Quality:

99% ^*data from raw suppliers

3-METHYLTHIO-2-PHENYL-4,5,6,7-TETRAHYDRO-2H-INDAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=C2CCCCC2=NN1C3=CC=CC=C3

Technology Process of 3-Methylthio-2-phenyl-4,5,6,7-tetrahydro-2H-indazole

There total 2 articles about 3-Methylthio-2-phenyl-4,5,6,7-tetrahydro-2H-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: 79.0%

2-(bis-methylsulfanyl-methylene)-cyclohexanone (17649-90-0) + phenylhydrazine (100-63-0) → 3-(methylthio)-2-phenyl-4,5,6,7-tetrahydro-2H-indazole (871110-07-5)

Guidance literature:

With potassium tert-butylate; In tert-butyl alcohol; Heating;

DOI:10.1021/jo051771u

Reference yield: 61.0%

2-oxo-cyclohex-3-enecarbodithioic acid methyl ester + phenylhydrazine (100-63-0) → 3-(methylthio)-2-phenyl-4,5,6,7-tetrahydro-2H-indazole (871110-07-5)

Guidance literature:

In ethanol; Heating;

DOI:10.1021/jo051771u

Reference yield: 91.0%

3-(methylthio)-2-phenyl-4,5,6,7-tetrahydro-2H-indazole (871110-07-5) → 2-phenyl-4,5,6,7-tetrahydro-2H-indazole (32286-81-0)

Guidance literature:

With nickel; In ethanol; Heating;

DOI:10.1021/jo051771u

upstream raw materials:

2-(bis-methylsulfanyl-methylene)-cyclohexanone

phenylhydrazine

Downstream raw materials:

2-phenyl-4,5,6,7-tetrahydro-2H-indazole

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