Ethyl 5-iodo-1H-pyrazole-3-carboxylate

Base Information

• Chemical Name: Ethyl 5-iodo-1H-pyrazole-3-carboxylate
• CAS No.: 141998-77-8
• Molecular Formula: C₆H₇IN₂O₂
• Molecular Weight: 266.038
• European Community (EC) Number: 969-285-5
• DSSTox Substance ID: DTXSID70566284
• Wikidata: Q82451838
• Mol file: 141998-77-8.mol

Synonyms:ETHYL 5-IODO-1H-PYRAZOLE-3-CARBOXYLATE;141998-77-8;ethyl5-iodo-1H-pyrazole-3-carboxylate;ethyl 3-iodo-1H-pyrazole-5-carboxylate;1H-Pyrazole-3-carboxylic acid, 5-iodo-, ethyl ester;MFCD14584693;Ethyl 5-Iodopyrazole-3-carboxylate;SCHEMBL1403922;SCHEMBL20140876;DTXSID70566284;PKGRSCADNBDVRY-UHFFFAOYSA-N;AKOS015902188;AM806706;AS-40802;SY259629;A3068;CS-0151771;G10557;EN300-1664882;5-Iodo-1H-pyrazole-3-carboxylic acid ethyl ester;2226559-83-5

Chemical Property of Ethyl 5-iodo-1H-pyrazole-3-carboxylate

Chemical Property:

• Appearance/Colour: white crystalline power
• Boiling Point: 377.606 °C at 760 mmHg
• PKA: 8.24±0.10(Predicted)
• Flash Point: 182.17 °C
• PSA: 54.98000
• Density: 1.936 g/cm³
• LogP: 1.19100
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 265.95523
• Heavy Atom Count: 11
• Complexity: 154

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5-Iodo-1H-pyrazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=NNC(=C1)I

Technology Process of Ethyl 5-iodo-1H-pyrazole-3-carboxylate

There total 2 articles about Ethyl 5-iodo-1H-pyrazole-3-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: 31.0%

5-amino-1H-pyrazole-3-carboxylic acid ethyl ester (105434-90-0) → ethyl 5-iodo-1H-pyrazole-3-carboxylate (141998-77-8)

Guidance literature:

5-amino-1H-pyrazole-3-carboxylic acid ethyl ester; With hydrogenchloride; sodium nitrite; for 0.0833333h;

With potassium iodide; at 0 ℃; for 0.666667h;

Reference yield:

5-nitro-1H-pyrazole-3-carboxylic acid ethyl ester (39846-84-9) → ethyl 5-iodo-1H-pyrazole-3-carboxylate (141998-77-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: acetic acid; hydrogen; palladium 10% on activated carbon / 12 h / 20 °C / 2585.81 Torr

2.1: hydrogenchloride; sodium nitrite / water / 0.5 h / 0 °C

2.2: 12 h / 0 - 20 °C

With hydrogenchloride; palladium 10% on activated carbon; hydrogen; acetic acid; sodium nitrite; In water;

upstream raw materials:

5-nitro-1H-pyrazole-3-carboxylic acid ethyl ester

5-amino-1H-pyrazole-3-carboxylic acid ethyl ester

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