1-(Benzyloxy)-4-iodo-1H-pyrazole

Base Information

• Chemical Name: 1-(Benzyloxy)-4-iodo-1H-pyrazole
• CAS No.: 229171-07-7
• Molecular Formula: C10H9IN2O
• Molecular Weight: 300.099
• DSSTox Substance ID: DTXSID50444152
• Nikkaji Number: J1.149.069G
• Wikidata: Q82262186
• Mol file: 229171-07-7.mol

Synonyms:1-(Benzyloxy)-4-iodo-1H-pyrazole;229171-07-7;1-(Benzyloxy)-4-iodopyrazole;4-iodo-1-phenylmethoxypyrazole;4-Iodo-1-(phenylmethoxy)-1H-pyrazole;1H-Pyrazole, 4-iodo-1-(phenylmethoxy)-;1-Benzyloxy-4-iodo-1H-pyrazole;N-benzyloxy-4-iodopyrazole;AMY9381;DTXSID50444152;MFCD10699161;AKOS005264829;DS-7276;CS-0186269;D82723;A849563

Chemical Property of 1-(Benzyloxy)-4-iodo-1H-pyrazole

Chemical Property:

• Melting Point: 40-41 °C
• Boiling Point: 373.2±44.0 °C(Predicted)
• PKA: -0.47±0.12(Predicted)
• PSA: 27.05000
• Density: 1.70±0.1 g/cm3(Predicted)
• LogP: 2.11650
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 299.97596
• Heavy Atom Count: 14
• Complexity: 174

Purity/Quality:

97% ^*data from raw suppliers

4-Iodo-1-(phenylmethoxy)-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CON2C=C(C=N2)I
• Uses: 4-Iodo-1-(phenylmethoxy)-1H-pyrazole, can be used in the preparation of some Amines and Amino Acids containing the Pyrazole nucleus. It is an intermediate in the synthesis of 1-Hydroxypyrazole as a bioisostere of the acetic acid moiety in a series of aldose reductase inhibitors.

Technology Process of 1-(Benzyloxy)-4-iodo-1H-pyrazole

There total 3 articles about 1-(Benzyloxy)-4-iodo-1H-pyrazole 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: 89.0%

1-(benzyloxy)pyrazole (100159-47-5) → 1-(benzyloxy)-4-iodo-1H-pyrazole (229171-07-7)

Guidance literature:

1-(benzyloxy)pyrazole; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.166667h;

With iodine; In tetrahydrofuran; hexane; at -78 ℃; for 0.75h; Further stages.;

DOI:10.1016/j.bmc.2007.02.047

Reference yield:

1-(benzyloxy)-5-(2-fluorophenyl)pyrazole (217312-98-6) → 1-(benzyloxy)-4-iodo-1H-pyrazole (229171-07-7) + 1-benzyloxy-5-(2-fluorophenyl)-4-iodo-pyrazole (350609-46-0)

Guidance literature:

With Iodine monochloride; potassium carbonate; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1021/jo001422u

Reference yield:

benzyl bromide (100-39-0) → 1-(benzyloxy)-4-iodo-1H-pyrazole (229171-07-7)

Guidance literature:

Multi-step reaction with 2 steps

1: DIPEA / CH₂Cl₂ / 16 h / Ambient temperature

2: ICl, K₂CO₃ / CHCl₃ / 12 h / Ambient temperature

With Iodine monochloride; potassium carbonate; N-ethyl-N,N-diisopropylamine; In dichloromethane; chloroform;

DOI:10.1021/jo982160n

upstream raw materials:

1-(benzyloxy)pyrazole

1-(benzyloxy)-5-(2-fluorophenyl)pyrazole

benzyl bromide

Downstream raw materials:

1-benzyloxy-4-thiophen-2-yl-1H-pyrazole

1-benzyloxy-4-p-tolyl-1H-pyrazole

1-benzyloxy-4-(4-methoxy-phenyl)-1H-pyrazole

4-(2-aminophenyl)-1-(benzyloxy)pyrazole

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