tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

Base Information

• Chemical Name: tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• CAS No.: 661487-17-8
• Molecular Formula: C11H16IN3O2
• Molecular Weight: 349.16811
• Hs Code.: 2933998090
• European Community (EC) Number: 867-000-8
• Mol file: 661487-17-8.mol

Synonyms:661487-17-8;tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate;5-Boc-3-iodo-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;5H-Pyrazolo[4,3-c]pyridine-5-carboxylic acid, 1,4,6,7-tetrahydro-3-iodo-, 1,1-dimethylethyl ester;tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;tert-Butyl 3-iodo-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate;MFCD27978466;tert-Butyl 3-iodo-1,4,6,7-tetrahydropyrazolo-[4,3-c]pyridine-5-carboxylate;SCHEMBL10095038;AMY35521;AKOS025291079;SB13348;tert-Butyl 3-iodo-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate;AS-52044;SY044789;CS-0048282;P14224;EN300-4678512;A854777;5-Boc-3-Iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine;5h-pyrazolo[4,3-c]pyridine-5-carboxylic acid,1,4,6,7-tetrahydro-3-iodo-,tert-butyl ester;1,4,6,7-Tetrahydro-3-iodo-5H-pyrazolo[4,3-c]pyridine-5-carboxylic acid 1,1-dimethylethyl ester;5H-Pyrazolo[4,3-c]pyridine-5-carboxylic acid,1,4,6,7-tetrahydro-3-iodo-, 1,1-dimethylethyl ester;5h-pyrazolo[4,3-c]pyridine-5-carboxylic acid,1,4,6,7-tetrahydro-3-iodo-,1,1-dimethylethyl ester

Chemical Property of tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

Chemical Property:

• Boiling Point: 454.4±45.0 °C(Predicted)
• PKA: 12.01±0.20(Predicted)
• PSA: 58.22000
• Density: 1.677±0.06 g/cm3(Predicted)
• LogP: 2.24540
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 349.02872
• Heavy Atom Count: 17
• Complexity: 306

Purity/Quality:

99%, ^*data from raw suppliers

tert-Butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate 97.0% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CCC2=C(C1)C(=NN2)I

Technology Process of tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

There total 2 articles about tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate 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: 51.0%

1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl ester (230301-11-8,924869-27-2) → tert-butyl 3-iodo-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate (661487-17-8)

Guidance literature:

With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 50 ℃;

Reference yield:

→ tert-butyl 3-iodo-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate (661487-17-8)

Guidance literature:

With N-iodo-succinimide; In N,N-dimethyl-formamide; at 20 ℃;

Reference yield:

tert-butyl 3-iodo-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate (661487-17-8) → C24H21FN4O

Guidance literature:

Multi-step reaction with 3 steps

1.1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; sodium carbonate / 1,2-dimethoxyethane / 1 h / 75 °C

2.1: trifluoroacetic acid / dichloromethane / 2 h / 20 °C

3.1: lithium hexamethyldisilazane / 1,4-dioxane; tetrahydrofuran / 0.08 h / 0 °C

3.2: 125 °C / Microwave irradiation

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; sodium carbonate; trifluoroacetic acid; lithium hexamethyldisilazane; In tetrahydrofuran; 1,4-dioxane; 1,2-dimethoxyethane; dichloromethane; 1.1: |Suzuki Coupling / 3.1: |Buchwald-Hartwig Coupling / 3.2: |Buchwald-Hartwig Coupling;

DOI:10.1016/j.bmcl.2015.06.063

upstream raw materials:

1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl ester

Downstream raw materials:

3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo<4,3-c>pyridine

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