3-(Phenylazaniumyl)propanoate

Base Information

• Chemical Name: 3-(Phenylazaniumyl)propanoate
• CAS No.: 5652-38-0
• Molecular Formula: C9H11NO2
• Molecular Weight: 165.192
• Hs Code.: 2922498590
• Mol file: 5652-38-0.mol

Synonyms:AKOS022181985;A869918

Chemical Property of 3-(Phenylazaniumyl)propanoate

Chemical Property:

• Vapor Pressure: 5.91E-06mmHg at 25°C
• Melting Point: 218-221℃
• Boiling Point: 364.6°Cat760mmHg
• PKA: 3.58±0.12(Predicted)
• Flash Point: 174.3°C
• PSA: 49.33000
• Density: 1.209g/cm³
• LogP: 1.64620
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 165.078978594
• Heavy Atom Count: 12
• Complexity: 136

Purity/Quality:

97% ^*data from raw suppliers

3-(Phenylamino)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)[NH2+]CCC(=O)[O-]
• Uses: 3-(Phenylamino)propanoic Acid is used in the preparation of spiroheterocycles as filamin A (FLNA) binding antiinflammatory analgesics.

Technology Process of 3-(Phenylazaniumyl)propanoate

There total 20 articles about 3-(Phenylazaniumyl)propanoate 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: 95.0%

bromobenzene (108-86-1,52753-63-6) + 3-amino propanoic acid (107-95-9) → N-phenyl-β-alanine (5652-38-0)

Guidance literature:

With D-myo-inositol; copper; caesium carbonate; In water; at 100 ℃; for 10h;

DOI:10.1016/j.tetlet.2019.06.033

Reference yield: 90.0%

methyl 3-(phenylamino)propanoate (21911-84-2) → N-phenyl-β-alanine (5652-38-0)

Guidance literature:

With potassium hydroxide; water; In methanol; at 87 ℃; for 0.5h; microwave irradiation;

DOI:10.1016/j.tetlet.2006.09.114

Reference yield: 78.0%

iodobenzene (591-50-4) + 3-amino propanoic acid (107-95-9) → N-phenyl-β-alanine (5652-38-0)

Guidance literature:

With copper(l) iodide; 2-(2-methyl-1-oxopropane)cyclohexanone; caesium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 6h; Inert atmosphere;

DOI:10.1039/c5ob00288e

upstream raw materials:

β-Propiolactone

aniline

3-iodopropanoic acid

acrylic acid

Downstream raw materials:

N-chlorocarbonyl-N-phenyl-β-alanine

N-(4-nitroso-phenyl)-β-alanine methyl ester

2,3-dihydroquinolin-4(1H)-one

aniline