2,2-Di(1H-pyrazol-1-yl)acetic acid

Base Information

• Chemical Name: 2,2-Di(1H-pyrazol-1-yl)acetic acid
• CAS No.: 351205-27-1
• Molecular Formula: C₈H₈N₄O₂
• Molecular Weight: 192.177
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID90406653
• Nikkaji Number: J1.529.126E
• Wikidata: Q82211725
• Mol file: 351205-27-1.mol

Synonyms:2,2-Di(1H-pyrazol-1-yl)acetic acid;351205-27-1;bis(pyrazol-1-yl)acetic acid;2,2-di(pyrazol-1-yl)acetic acid;2,2-Di(1H-pyrazol-1-yl)aceticacid;SCHEMBL1023691;DTXSID90406653;Bis(1H-pyrazole-1-yl)acetic acid;CS-0451543

Chemical Property of 2,2-Di(1H-pyrazol-1-yl)acetic acid

Chemical Property:

• Boiling Point: 403.2±40.0 °C(Predicted)
• PKA: 1.34±0.10(Predicted)
• PSA: 72.94000
• Density: 1.47±0.1 g/cm3(Predicted)
• LogP: 0.21110
• Storage Temp.: 2-8°C
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 192.06472551
• Heavy Atom Count: 14
• Complexity: 207

Purity/Quality:

97% ^*data from raw suppliers

2,2-Di(1H-pyrazol-1-yl)aceticacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(N=C1)C(C(=O)O)N2C=CC=N2

Technology Process of 2,2-Di(1H-pyrazol-1-yl)acetic acid

There total 1 articles about 2,2-Di(1H-pyrazol-1-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: 60.0%

NH-pyrazole (288-13-1) + dibromoacetic acid (631-64-1) → 2,2-bis(1H-pyrazol-1-yl)acetic acid (351205-27-1)

Guidance literature:

With potassium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate; In tetrahydrofuran; for 6h; Heating;

DOI:10.1016/S0022-328X(01)00648-9

Reference yield:

(±)-(6,6-diphenyl-1,4-dioxan-2-yl)methanamine + 2,2-bis(1H-pyrazol-1-yl)acetic acid (351205-27-1) → C25H25Cl2CuN5O3

Guidance literature:

Multi-step reaction with 2 steps

1.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 2 h / Reflux

1.2: 3 h / 0 - 20 °C

2.1: methanol / 12 h / 20 °C

With 1,1'-carbonyldiimidazole; In tetrahydrofuran; methanol;

DOI:10.1039/c8nj01763h

upstream raw materials:

NH-pyrazole

dibromoacetic acid