4-[(4E)-3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid

Base Information

• Chemical Name: 4-[(4E)-3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
• CAS No.: 5838-12-0
• Molecular Formula: C₂₄H₃₀B₃N₃O₃
• Molecular Weight: 440.954
• DSSTox Substance ID: DTXSID60416663

Synonyms:5838-12-0;4-[(4E)-3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid;AC1NSO21;DTXSID60416663;AB00098719-01;SR-01000221486;SR-01000221486-1

Chemical Property of 4-[(4E)-3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid

Chemical Property:

• Vapor Pressure: 4.66E-15mmHg at 25°C
• Boiling Point: 596.1°Cat760mmHg
• Flash Point: 314.3°C
• PSA: 97.66000
• Density: 1.28g/cm³
• LogP: 2.71730
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 396.13213636
• Heavy Atom Count: 29
• Complexity: 669

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=O)C1=CC2=CC(=C(C(=C2)OC)OC)OC)C3=CC=C(C=C3)C(=O)O
• Isomeric SMILES: CC\1=NN(C(=O)/C1=C/C2=CC(=C(C(=C2)OC)OC)OC)C3=CC=C(C=C3)C(=O)O

Technology Process of 4-[(4E)-3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid

There total 2 articles about 4-[(4E)-3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic 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:

B3H(OH)2(N-2,6-(CH3)2-C6H3)3 (5199-94-0) → Tris-N-(2,6-dimethyl-phenyl)-tri-B-hydroxy-borazol (5838-12-0)

Guidance literature:

With water; triethylamine; Heating;

DOI:10.1039/j19660000479

Reference yield:

→ Tris-N-(2,6-dimethyl-phenyl)-tri-B-hydroxy-borazol (5838-12-0)

Guidance literature:

Tri-B-chlor-tris-N-(2,6-dimethyl-phenyl)-borazol, W. in Ggw. v. Triaethylamin;

Reference yield:

Tris-N-(2,6-dimethyl-phenyl)-tri-B-hydroxy-borazol (5838-12-0) → Tri-B-chloro-tri-N-(2,6-xylyl)borazol (5801-64-9)

Guidance literature:

With thionyl chloride; pyridine hydrochloride;

DOI:10.1039/j19660000479

upstream raw materials:

B₃H(OH)2(N-2,6-(CH₃)2-C₆H₃)3

Downstream raw materials:

Tri-B-chloro-tri-N-(2,6-xylyl)borazol

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