1H-Pyrazole-4-acetic acid, 3,5-dimethyl-1-(6-fluoro-4-methyl-2-quinolinyl)-

Base Information

• Chemical Name: 1H-Pyrazole-4-acetic acid, 3,5-dimethyl-1-(6-fluoro-4-methyl-2-quinolinyl)-
• CAS No.: 109274-62-6
• Molecular Formula: C₁₇H₁₆FN₃O₂
• Molecular Weight: 313.331
• DSSTox Substance ID: DTXSID00148870
• Wikidata: Q83014526
• Mol file: 109274-62-6.mol

Synonyms:BRN 5617770;109274-62-6;1H-Pyrazole-4-acetic acid, 3,5-dimethyl-1-(6-fluoro-4-methyl-2-quinolinyl)-;3,5-Dimethyl-1-(6-fluoro-4-methyl-2-quinolinyl)-1H-pyrazole-4-acetic acid;C17H16FN3O2;DTXSID00148870;C17-H16-F-N3-O2;LS-127953

Chemical Property of 1H-Pyrazole-4-acetic acid, 3,5-dimethyl-1-(6-fluoro-4-methyl-2-quinolinyl)-

Chemical Property:

• Vapor Pressure: 4.4E-12mmHg at 25°C
• Boiling Point: 530.5°C at 760 mmHg
• Flash Point: 274.6°C
• Density: 1.32g/cm³
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 313.12265492
• Heavy Atom Count: 23
• Complexity: 450

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NC2=C1C=C(C=C2)F)N3C(=C(C(=N3)C)CC(=O)O)C

Technology Process of 1H-Pyrazole-4-acetic acid, 3,5-dimethyl-1-(6-fluoro-4-methyl-2-quinolinyl)-

There total 3 articles about 1H-Pyrazole-4-acetic acid, 3,5-dimethyl-1-(6-fluoro-4-methyl-2-quinolinyl)- 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: 48.0%

[1-(6-Fluoro-4-methyl-quinolin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-acetic acid ethyl ester (108936-76-1) → [1-(6-Fluoro-4-methyl-quinolin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-acetic acid (109274-62-6)

Guidance literature:

With sodium hydroxide; In methanol; Heating;

Reference yield:

2-chloro-6-fluoro-4-methylquinoline (18529-12-9) → [1-(6-Fluoro-4-methyl-quinolin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-acetic acid (109274-62-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 68 percent / conc. HCl, hydrazine hydrate / ethane-1,2-diol / Heating

2: 63 percent / acetic acid / ethanol / Heating

3: 48 percent / 10percent NaOH / methanol / Heating

With hydrogenchloride; sodium hydroxide; hydrazine hydrate; acetic acid; In methanol; ethanol; ethylene glycol;

Reference yield:

6-fluoro-2-hydrazino-4-methylquinoline (108099-80-5) → [1-(6-Fluoro-4-methyl-quinolin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-acetic acid (109274-62-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 63 percent / acetic acid / ethanol / Heating

2: 48 percent / 10percent NaOH / methanol / Heating

With sodium hydroxide; acetic acid; In methanol; ethanol;

upstream raw materials:

[1-(6-Fluoro-4-methyl-quinolin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-acetic acid ethyl ester

2-chloro-6-fluoro-4-methylquinoline

6-fluoro-2-hydrazino-4-methylquinoline

Refernces