3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid

Base Information

• Chemical Name: 3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid
• CAS No.: 100142-73-2
• Molecular Formula: C₁₂H₁₂N₂O₂
• Molecular Weight: 216.239
• European Community (EC) Number: 852-666-4
• DSSTox Substance ID: DTXSID30427943
• Nikkaji Number: J481.785K
• ChEMBL ID: CHEMBL4539469
• Mol file: 100142-73-2.mol

Synonyms:3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid;100142-73-2;3-(1-phenylpyrazol-4-yl)propanoic Acid;3-(1-PHENYL-1H-PYRAZOL-4-YL)PROPANOICACID;Oprea1_330214;CHEMBL4539469;DTXSID30427943;HMS1781K18;AKOS000206874;1H-Pyrazole-4-propanoic acid, 1-phenyl-;CS-0239723;FT-0742232;EN300-21817;J-510446;Z119981168

Chemical Property of 3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid

Chemical Property:

• Vapor Pressure: 6.59E-07mmHg at 25°C
• Boiling Point: 393.8°Cat760mmHg
• Flash Point: 192°C
• PSA: 55.12000
• Density: g/cm³
• LogP: 1.88950
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 216.089877630
• Heavy Atom Count: 16
• Complexity: 239

Purity/Quality:

98%min ^*data from raw suppliers

3-(1-Phenyl-1H-pyrazol-4-yl)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid

There total 3 articles about 3-(1-phenyl-1H-pyrazol-4-yl)propanoic 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: 84.0%

(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoic acid (27268-04-8) → 3-(1-phenylpyrazol-4-yl)propanoic acid (100142-73-2)

Guidance literature:

With sodium hydroxide; sodium amalgam; for 24h; Ambient temperature;

DOI:10.1002/jhet.5570290220

Reference yield:

1-phenyl-1H-pyrazole-4-carbaldehyde (54605-72-0) → 3-(1-phenylpyrazol-4-yl)propanoic acid (100142-73-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / pyridine, piperidine / 4 h / 115 °C

2: 84 percent / HgNa, 5percent aq. NaOH / 24 h / Ambient temperature

With piperidine; pyridine; sodium hydroxide; sodium amalgam;

DOI:10.1002/jhet.5570290220

Reference yield:

2-((1-phenyl-1H-pyrazol-4-yl)methylene)malonic acid (100382-21-6) → 3-(1-phenylpyrazol-4-yl)propanoic acid (100142-73-2)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine

2: amalgamated zinc; aqueous HCl

With pyridine; hydrogenchloride; amalgamated zinc;

DOI:10.1039/jr9590004015

upstream raw materials:

(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoic acid

1-phenyl-1H-pyrazole-4-carbaldehyde

2-((1-phenyl-1H-pyrazol-4-yl)methylene)malonic acid