Pyrazole-1-butyric acid, ethyl ester

Base Information

• Chemical Name: Pyrazole-1-butyric acid, ethyl ester
• CAS No.: 110525-55-8
• Molecular Formula: C₉H₁₄N₂O₂
• Molecular Weight: 182.222
• DSSTox Substance ID: DTXSID40149280
• Wikidata: Q83015019
• Mol file: 110525-55-8.mol

Synonyms:ethyl 4-(1H-pyrazol-1-yl)butanoate;110525-55-8;Pyrazole-1-butyric acid, ethyl ester;ethyl 4-pyrazol-1-ylbutanoate;Ethyl pyrazol-1-ylbutanoate;1H-Pyrazole-1-butanoic acid, ethyl ester;DTXSID40149280;ethyl4-(1H-pyrazol-1-yl)butanoate;MFCD01693646;STK351710;AKOS005167679;LS-128071;CS-0299118;EN300-231353

Chemical Property of Pyrazole-1-butyric acid, ethyl ester

Chemical Property:

• Vapor Pressure: 0.00362mmHg at 25°C
• Boiling Point: 281.2°C at 760 mmHg
• Flash Point: 123.9°C
• Density: 1.08g/cm³
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 182.105527694
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCCN1C=CC=N1

Technology Process of Pyrazole-1-butyric acid, ethyl ester

There total 1 articles about Pyrazole-1-butyric acid, ethyl ester 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:

NH-pyrazole (288-13-1) + Ethyl 4-bromobutyrate (2969-81-5) → 4-Pyrazol-1-yl-butyric acid ethyl ester (110525-55-8)

Guidance literature:

With potassium carbonate; In butanone; Heating;

Reference yield:

4-Pyrazol-1-yl-butyric acid ethyl ester (110525-55-8) → 4-(1H-pyrazol-1-yl)butanoic acid (110525-56-9)

Guidance literature:

With sodium hydroxide; In water; acetone; for 4h; Ambient temperature;

Reference yield:

4-Pyrazol-1-yl-butyric acid ethyl ester (110525-55-8) → 6,7-dihydropyrazolo[1,5-a]pyridine-4(5H)-one (197094-19-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 2.00M NaOH / 20 h

2: 38 percent / n-BuLi / tetrahydrofuran / -78 deg C 15 min, -45 deg C 1 h and room t., 3.5 h

With sodium hydroxide; n-butyllithium; In tetrahydrofuran;

DOI:10.1055/s-1997-955

upstream raw materials:

NH-pyrazole

Ethyl 4-bromobutyrate

Downstream raw materials:

4-(1H-pyrazol-1-yl)butanoic acid

6,7-dihydropyrazolo[1,5-a]pyridine-4(5H)-one

Refernces

• 1、 Varasi,Tarzia,Luzzani,Gallico,Barone. "Heterocyclic GABA analogues. Displacement of radiolabelled 3H-GABA from rat brain membrane preparations". . p. 425 - 435. Retrieved 2007/10/02.