3-(bromomethyl)-1H-pyrazole

Base Information

• Chemical Name: 3-(bromomethyl)-1H-pyrazole
• CAS No.: 102846-12-8
• Molecular Formula: C4H5BrN2
• Molecular Weight: 161.001
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID90543537
• Wikidata: Q82420448
• Mol file: 102846-12-8.mol

Synonyms:3-(bromomethyl)-1H-pyrazole;102846-12-8;5-(bromomethyl)-1H-pyrazole;1H-Pyrazole, 3-(bromomethyl)-;3-bromomethylpyrazole;bromomethylpyrazole;bromomethyl pyrazole;5-bromomethylpyrazole;SCHEMBL3346700;DTXSID90543537;HYCRIDFDPOZBTQ-UHFFFAOYSA-N;CEA84612;AKOS012379776;AKOS015898104;EN300-213141

Chemical Property of 3-(bromomethyl)-1H-pyrazole

Chemical Property:

• Boiling Point: 285.9 °C at 760 mmHg
• PKA: 13.04±0.10(Predicted)
• Flash Point: 126.7 °C
• PSA: 28.68000
• Density: 1.779 g/cm³
• LogP: 1.30460
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 159.96361
• Heavy Atom Count: 7
• Complexity: 57.7

Purity/Quality:

99% ^*data from raw suppliers

3-(Bromomethyl)-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(NN=C1)CBr
• Uses: 3-(bromomethyl)-1H-pyrazole (cas# 102846-12-8) is used as a reactant in the preparation of amino dicyanopyridine derivatives as non-nucleoside-like agonists of the human adenosine A2B receptor. It is also used as a reactant in the preparation of 2-?(((5-?akly?/aryl-?1H-?pyrazol-?3-?yl)?methyl)?thio)?-?5-?alkyl-?6-?(cyclohexylmethyl)?-?pyrimidin-?4(3H)?-?one derivatives as potential HIV-1 inhibitors. Additionally it can also be used as a reactant in the preparation of macrobicyclic ligands containing pyrazole subunits (the N, N’-bipyrazolyl cryptand).

Technology Process of 3-(bromomethyl)-1H-pyrazole

There total 1 articles about 3-(bromomethyl)-1H-pyrazole 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:

(1H-pyrazol-3-yl)methanol (23585-49-1) → 3-bromomethylpyrazole (102846-12-8)

Guidance literature:

With phosphorus tribromide; In diethyl ether;

DOI:10.1039/c39850001765

Reference yield: 84.57%

methyl-3-(4-hydroxy-3,5-diiodophenyl)-2-(methylsulfonamido)propanoate + 3-bromomethylpyrazole (102846-12-8) → C15H17I2N3O5S

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 5 - 20 ℃;

DOI:10.1039/c8nj04385j

upstream raw materials:

(1H-pyrazol-3-yl)methanol

Refernces