(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

Base Information

• Chemical Name: (1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid
• CAS No.: 70598-03-7
• Molecular Formula: C₈H₁₂N₂O₂
• Molecular Weight: 168.195
• European Community (EC) Number: 831-005-3
• DSSTox Substance ID: DTXSID50585397
• Wikidata: Q82477354
• Mol file: 70598-03-7.mol

Synonyms:70598-03-7;(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid;2-(1,3,5-Trimethyl-1H-pyrazol-4-yl)acetic acid;(1,3,5-Trimethyl-1H-pyrazol-4-yl)-acetic acid;2-(1,3,5-trimethylpyrazol-4-yl)acetic acid;2-(trimethyl-1H-pyrazol-4-yl)acetic acid;MFCD08444355;SCHEMBL4353356;DTXSID50585397;AKOS000111829;1,3,5-Trimethylpyrazole-4-acetic Acid;BS-13608;SY168265;CS-0455019;EN300-25403;W16178;2-(1,3,5-Trimethyl-1H-pyrazol-4-yl)aceticacid;(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)ACETICACID;F8881-0661;Z203888740

Chemical Property of (1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.555
• Boiling Point: 320.713°C at 760 mmHg
• PKA: 4.18±0.10(Predicted)
• Flash Point: 147.762°C
• Density: 1.199g/cm³
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.089877630
• Heavy Atom Count: 12
• Complexity: 184

Purity/Quality:

97% ^*data from raw suppliers

(1,3,5-Trimethyl-1H-pyrazol-4-yl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NN1C)C)CC(=O)O
• Uses: (1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid is a useful reactant for the synthesis of disubstituted 1,?2,?4-?Oxadiazoles derivatives.

Technology Process of (1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

There total 5 articles about (1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid 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%

ethyl 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetate (70598-01-5) → 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid (70598-03-7)

Guidance literature:

With lithium hydroxide monohydrate; In methanol; at 20 ℃; for 18h;

Reference yield:

acetylacetone (123-54-6,81235-32-7) → 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid (70598-03-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium hydride / tetrahydrofuran / 1 h / 0 °C

1.2: 18 h

2.1: acetic acid / 3 h / 20 °C

3.1: lithium hydroxide monohydrate / methanol / 18 h / 20 °C

With lithium hydroxide monohydrate; sodium hydride; acetic acid; In tetrahydrofuran; methanol;

Reference yield:

ethyl 3-acetyl-4-oxopentanoate (18835-02-4) → 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid (70598-03-7)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid / 3 h / 20 °C

2: lithium hydroxide monohydrate / methanol / 18 h / 20 °C

With lithium hydroxide monohydrate; acetic acid; In methanol;

upstream raw materials:

acetylacetone

ethyl 3-acetyl-4-oxopentanoate

ethyl 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetate

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