4-(1-Adamantyl)-pyrazole

Base Information

• Chemical Name: 4-(1-Adamantyl)-pyrazole
• CAS No.: 84396-62-3
• Molecular Formula: C₁₃H₁₈N₂
• Molecular Weight: 202.299
• DSSTox Substance ID: DTXSID30233369
• Nikkaji Number: J792.777K
• Wikidata: Q83114864
• Mol file: 84396-62-3.mol

Synonyms:4-(1-adamantyl)-pyrazole;84396-62-3;4-(Adamantan-1-yl)-1H-pyrazole;4-(1-adamantyl)-1H-pyrazole;4-adamantylpyrazole;Oprea1_725137;4-(tricyclo[3.3.1.1~3,7~]dec-1-yl)-1H-pyrazole;DTXSID30233369;KJMFWFDGPIISAX-UHFFFAOYSA-N;STK695280;AKOS005606326;NCGC00342958-01;AB01334884-02

Chemical Property of 4-(1-Adamantyl)-pyrazole

Chemical Property:

• Vapor Pressure: 3.37E-05mmHg at 25°C
• Boiling Point: 365.1°Cat760mmHg
• Flash Point: 165.6°C
• PSA: 28.68000
• Density: 1.19g/cm³
• LogP: 2.87750
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 202.146998583
• Heavy Atom Count: 15
• Complexity: 232

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2CC3CC1CC(C2)(C3)C4=CNN=C4

Technology Process of 4-(1-Adamantyl)-pyrazole

There total 5 articles about 4-(1-Adamantyl)-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: 97.0%

1-Adamantylmalonaldehyd (52086-98-3) → 4-(1-adamantyl)pyrazole (84396-62-3)

Guidance literature:

With hydrogenchloride; hydrazinium sulfate; In ethanol; for 0.5h; Heating;

Reference yield: 83.0%

NH-pyrazole (288-13-1) + adamantane (281-23-2) → 4-(1-adamantyl)pyrazole (84396-62-3)

Guidance literature:

With aluminum tri-bromide; carbon tetrabromide; In neat (no solvent); at 15 - 20 ℃; chemoselective reaction; Green chemistry;

DOI:10.1016/j.tet.2014.01.014

Reference yield: 78.0%

NH-pyrazole (288-13-1) + 1-Adamantyl bromide (768-90-1) → 1-((3s,5s,7s)-adamantan-1-yl)-1H-pyrazole (92234-54-3) + 4-(1-adamantyl)pyrazole (84396-62-3) + 1,4-di-(1-adamantyl)pyrazole

Guidance literature:

at 230 ℃; for 4h; Yields of byproduct given;

DOI:10.1016/0040-4039(94)88196-0

upstream raw materials:

NH-pyrazole

1-Adamantyl bromide

1-Adamantylmalonaldehyd

adamantane