4,5,6,7-Tetrahydro-1H-indazole

Base Information

• Chemical Name: 4,5,6,7-Tetrahydro-1H-indazole
• CAS No.: 2305-79-5
• Molecular Formula: C7H10N2
• Molecular Weight: 122.17
• Hs Code.: 2933990090
• European Community (EC) Number: 218-977-9
• NSC Number: 195333
• UNII: DMK7V56VG7
• DSSTox Substance ID: DTXSID50177615
• Nikkaji Number: J47.415K,J108.828I
• Wikidata: Q63393170
• ChEMBL ID: CHEMBL1817866
• Mol file: 2305-79-5.mol

Synonyms:4,5,6,7-Tetrahydro-1H-indazole;2305-79-5;4,5,6,7-Tetrahydroindazole;1H-Indazole, 4,5,6,7-tetrahydro-;4,5,6,7-tetrahydro-2H-indazole;1H-4,5,6,7-tetrahydroindazole;3,4-Tetramethylenepyrazole;4 5 6 7 Tetrahydroindazole;EINECS 218-977-9;MFCD00014565;NSC-195333;15409-56-0;NSC195333;4,6,7-Tetrahydroindazole;DMK7V56VG7;SCHEMBL10509;F3379-0301;4,6,7-Tetrahydro-1H-indazole;CHEMBL1817866;SCHEMBL17616054;3,4-Tetramethylene-1H-pyrazole;DTXSID50177615;1H-Indazole,5,6,7-tetrahydro-;4,5,6,7-tetrahydro-1H-indazol;1H-Indazole,4,5,6,7-tetrahydro-;BBL034765;STK328048;4,5,6,7-Tetrahydroindazole, 98%;AKOS002300437;AKOS005143086;AM85312;NSC 195333;PB42174;AS-50370;SY017712;CS-0052539;FT-0617131;EN300-76433;P10028;A816537;J-014965;Q63393170;Z431947164

Chemical Property of 4,5,6,7-Tetrahydro-1H-indazole

Chemical Property:

• Vapor Pressure: 0.00339mmHg at 25°C
• Melting Point: 83-85 °C(lit.)
• Refractive Index: 1.573
• Boiling Point: 291.5 °C at 760 mmHg
• PKA: 15.32±0.20(Predicted)
• Flash Point: 139.2 °C
• PSA: 28.68000
• Density: 1.133 g/cm³
• LogP: 1.28850
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.084398327
• Heavy Atom Count: 9
• Complexity: 103

Purity/Quality:

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

4,5,6,7-Tetrahydro-1H-indazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CCC2=C(C1)C=NN2

Technology Process of 4,5,6,7-Tetrahydro-1H-indazole

There total 18 articles about 4,5,6,7-Tetrahydro-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%

3,3-cyclopentyl-3H-pyrazole → 4,5,6,7-tetrahydro-1H-indazole (2305-79-5)

Guidance literature:

In benzene; at 140 ℃; for 0.5h;

DOI:10.3987/COM-01-9298

Reference yield: 82.0%

trimethylsilyl diazomethane + 2-(trimethylsilyl)cyclohexen-1-yl triflate (207505-17-7) → 4,5,6,7-tetrahydro-1H-indazole (2305-79-5)

Guidance literature:

With cesium fluoride; In tetrahydrofuran; diethyl ether; at 60 ℃; for 24h; Inert atmosphere;

DOI:10.1021/ja508635v

Reference yield: 31.0%

N-(cyclohexylidene)-1-propanamine (22668-89-9) + N-(1H-1,2,3-benzotriazol-1-ylmethylene)-N-methylmethanaminium chloride (187964-68-7) → 4,5,6,7-tetrahydro-1H-indazole (2305-79-5)

Guidance literature:

N-(cyclohexylidene)-1-propanamine; N-(1H-1,2,3-benzotriazol-1-ylmethylene)-N-methylmethanaminium chloride; In tetrahydrofuran; at 20 ℃; for 4h;

With hydrazine hydrate; In tetrahydrofuran; at 20 ℃; for 15h;

DOI:10.1002/jhet.5570370548

upstream raw materials:

benzimidazole

3,3a,4,5,6,7-hexahydro-2H-indazole

2-(hydroxymethylene)cyclohexanone

1-Cyclohexene-1-carboxaldehyd Tosylhydrazone Sodium Salt

Downstream raw materials:

1-benzoyl-4,5,6,7-tetrahydro-1H-indazole

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

1-(3-nitro-benzoyl)-4,5,6,7-tetrahydro-1H-indazole

1-(2-nitro-benzoyl)-4,5,6,7-tetrahydro-1H-indazole

Refernces

• 1、 Medina, Jose M.,McMahon, Travis C.,Jimnez-Oss, Gonzalo,Houk,Garg, Neil K.. "Cycloadditions of cyclohexynes and cyclopentyne". supporting information. p. 14706 - 14709. Retrieved 2014/12/11.
• 2、 Katritzky,Denisenko,Denisenko,Arend. "Convenient one-pot syntheses of pyrazoles from imines, a vilsmeier type reagent and hydrazine". . p. 1309 - 1314. Retrieved 2007/10/03.