4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde

Base Information

• Chemical Name: 4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde
• CAS No.: 436086-89-4
• Molecular Formula: C12H12 N2 O2
• Molecular Weight: 216.239
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID10355275
• Wikidata: Q82134064
• Mol file: 436086-89-4.mol

Synonyms:4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde;436086-89-4;4-Methoxy-3-pyrazol-1-ylmethyl-benzaldehyde;4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde;4-methoxy-3-[(1H-pyrazol-1-yl)methyl]benzaldehyde;3-((1H-Pyrazol-1-yl)methyl)-4-methoxybenzaldehyde;3-[(1h-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde;DTXSID10355275;BBL001409;MFCD03074493;STK252160;AKOS000266420;VS-00847;4-Methoxy-3-pyrazol-1-ylmethylbenzaldehyde;BB 0240577;CS-0217888;FT-0767398;4-Methoxy-3-pyrazol-1-ylmethyl-benzaldehyd e;EN300-92254;AK-968/41170338;SR-01000318613;Benzaldehyde,4-methoxy-3-(1H-pyrazol-1-ylmethyl)-;SR-01000318613-1;Z275127628

Chemical Property of 4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde

Chemical Property:

• Vapor Pressure: 1.25E-06mmHg at 25°C
• Boiling Point: 400.6°Cat760mmHg
• PKA: 1.98±0.10(Predicted)
• Flash Point: 196.1°C
• PSA: 44.12000
• Density: 1.15g/cm³
• LogP: 1.75250
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 216.089877630
• Heavy Atom Count: 16
• Complexity: 235

Purity/Quality:

97% ^*data from raw suppliers

4-Methoxy-3-(1h-pyrazol-1-ylmethyl)benzaldehyde ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C=O)CN2C=CC=N2

Technology Process of 4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde

There total 3 articles about 4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde 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: 83.0%

NH-pyrazole (288-13-1) + 3-(chloromethyl)-4-methoxybenzaldehyde (52577-09-0) → 3-((1H-pyrazol-1-yl)methyl)-4-methoxybenzaldehyde (436086-89-4)

Guidance literature:

With 18-crown-6 ether; potassium hydroxide; In water; benzene; at 80 ℃;

DOI:10.1016/j.mencom.2018.05.028

Reference yield: 56.0%

NH-pyrazole (288-13-1) + 3-(bromomethyl)-4-methoxybenzaldehyde → 3-((1H-pyrazol-1-yl)methyl)-4-methoxybenzaldehyde (436086-89-4)

Guidance literature:

With sodium hydride; In 1,4-dioxane; at 90 ℃; for 72h; Inert atmosphere;

DOI:10.1134/S1070363219120363

Reference yield:

3-(hydroxymethyl)-4-methoxybenzaldehyde (76646-42-9) → 3-((1H-pyrazol-1-yl)methyl)-4-methoxybenzaldehyde (436086-89-4)

Guidance literature:

Multi-step reaction with 2 steps

1: phosphorus tribromide / chloroform / 3 h / 20 °C / Inert atmosphere

2: sodium hydride / 1,4-dioxane / 72 h / 90 °C / Inert atmosphere

With phosphorus tribromide; sodium hydride; In 1,4-dioxane; chloroform;

DOI:10.1134/S1070363219120363

upstream raw materials:

NH-pyrazole

3-(chloromethyl)-4-methoxybenzaldehyde

3-(hydroxymethyl)-4-methoxybenzaldehyde

Downstream raw materials:

2-(3-((1H-pyrazol-1-yl)methyl)-4-methoxyphenyl)-2-acetamido-N-(2-(thiophen-2-yl)ethyl)acetamide

N-(1-(3-((1H-pyrazol-1-yl)methyl)-4-methoxyphenyl)-2-oxo-2-(2-(trifluoromethyl)benzylamino)ethyl)-nicotinamide