(1-methyl-1H-pyrazol-3-yl)acetic acid

Base Information

• Chemical Name: (1-methyl-1H-pyrazol-3-yl)acetic acid
• CAS No.: 1177318-00-1
• Molecular Formula: C₆H₈N₂O₂
• Molecular Weight: 140.142
• Hs Code.: 2933199090
• European Community (EC) Number: 892-076-4
• Mol file: 1177318-00-1.mol

Synonyms:(1-methyl-1H-pyrazol-3-yl)acetic acid;1177318-00-1;2-(1-methyl-1H-pyrazol-3-yl)acetic acid;2-(1-methylpyrazol-3-yl)acetic acid;MFCD12028051;SCHEMBL16156123;CXB31800;AKOS005169382;SB21942;(1-Methyl-1H-pyrazole-3-yl)acetic acid;BS-13342;CS-0037801;EN300-92442;A857842;(1-Methyl-1H-pyrazol-3-yl)acetic acid, AldrichCPR

Chemical Property of (1-methyl-1H-pyrazol-3-yl)acetic acid

Chemical Property:

• Boiling Point: 307.2±17.0 °C(Predicted)
• PKA: 4.07±0.10(Predicted)
• PSA: 55.12000
• Density: 1.27±0.1 g/cm3(Predicted)
• LogP: 0.04720
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 140.058577502
• Heavy Atom Count: 10
• Complexity: 138

Purity/Quality:

98%min ^*data from raw suppliers

(1-Methyl-1H-pyrazol-3-yl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CC(=N1)CC(=O)O

Technology Process of (1-methyl-1H-pyrazol-3-yl)acetic acid

There total 4 articles about (1-methyl-1H-pyrazol-3-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:

ethyl 2-(1H-pyrazol-3-yl)acetate (82668-50-6) + methyl iodide (74-88-4) → 2-(1-methyl-1H-pyrazol-5-yl)acetic acid (1071814-44-2) + 2-(1-methyl-1H-pyrazol-3-yl)acetic acid (1177318-00-1)

Guidance literature:

ethyl 2-(1H-pyrazol-3-yl)acetate; methyl iodide; With caesium carbonate; In N,N-dimethyl-formamide; for 2h; Cooling with ice;

With lithium hydroxide monohydrate; In ethanol; water; at 20 ℃; for 0.5h;

Reference yield:

5-nitro-2-hydroxypyridine (5418-51-9) → 2-(1-methyl-1H-pyrazol-5-yl)acetic acid (1071814-44-2) + 2-(1-methyl-1H-pyrazol-3-yl)acetic acid (1177318-00-1)

Guidance literature:

Multi-step reaction with 4 steps

1.1: hydrazine hydrate / 3 h / Heating

2.1: hydrogenchloride / 3 h / 100 °C / Heating

3.1: sulfuric acid / Heating

4.1: caesium carbonate / N,N-dimethyl-formamide / 2 h / Cooling with ice

4.2: 0.5 h / 20 °C

With hydrogenchloride; hydrazine hydrate; sulfuric acid; caesium carbonate; In N,N-dimethyl-formamide;

Reference yield:

2-(1H-pyrazol-3-yl)acetohydrazide (144677-14-5) → 2-(1-methyl-1H-pyrazol-5-yl)acetic acid (1071814-44-2) + 2-(1-methyl-1H-pyrazol-3-yl)acetic acid (1177318-00-1)

Guidance literature:

Multi-step reaction with 3 steps

1.1: hydrogenchloride / 3 h / 100 °C / Heating

2.1: sulfuric acid / Heating

3.1: caesium carbonate / N,N-dimethyl-formamide / 2 h / Cooling with ice

3.2: 0.5 h / 20 °C

With hydrogenchloride; sulfuric acid; caesium carbonate; In N,N-dimethyl-formamide;

upstream raw materials:

5-nitro-2-hydroxypyridine

2-(1H-pyrazol-3-yl)acetohydrazide

2-(1H-pyrazol-3-yl)acetic acid

ethyl 2-(1H-pyrazol-3-yl)acetate

Refernces