N-(4-Aminobenzoyl)-Beta-Alanine

Base Information

• Chemical Name: N-(4-Aminobenzoyl)-Beta-Alanine
• CAS No.: 7377-08-4
• Molecular Formula: C10H12N2O3
• Molecular Weight: 208.217
• Hs Code.: 2924299090
• European Community (EC) Number: 616-017-7
• UNII: AB85LJQ945
• DSSTox Substance ID: DTXSID30224136
• Nikkaji Number: J650.175C
• Wikidata: Q27273840
• Mol file: 7377-08-4.mol

Synonyms:4-aminobenzoyl-alanine;4-aminobenzoyl-beta-alanine

Chemical Property of N-(4-Aminobenzoyl)-Beta-Alanine

Chemical Property:

• Appearance/Colour: white to light orange-brown crystalline powder
• Vapor Pressure: 1.29E-11mmHg at 25°C
• Melting Point: 152-154 °C(lit.)
• Refractive Index: 1.4830 (estimate)
• Boiling Point: 519.4 °C at 760 mmHg
• PKA: 4.36±0.10(Predicted)
• Flash Point: 267.9 °C
• PSA: 92.42000
• Density: 1.303 g/cm³
• LogP: 1.44540
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Solubility.: DMSO, Methanol (Slightly), Water (Slightly, Heated)
• XLogP3: 0
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 208.08479225
• Heavy Atom Count: 15
• Complexity: 235

Purity/Quality:

99% ^*data from raw suppliers

N-(4-Aminobenzoyl)-β-alanine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)N
• Uses: N-(4-aminobenzoyl)-β-Alanine is a metabolite of BX661A, a therapeutic agent used in the treatment of ulcerative colitis, chemotaxis and reactive oxygen species production in polymorphonuclear leukocy ctes. Inhibits lipid peroxidation in large intestinal mucosa after mesenteric ischemia/reperfusion.

Technology Process of N-(4-Aminobenzoyl)-Beta-Alanine

There total 4 articles about N-(4-Aminobenzoyl)-Beta-Alanine 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: 98.0%

N-(4-nitrobenzoyl)-beta-alanine (59642-21-6) → N-(4-aminobenzoyl)-B-alanine (7377-08-4)

Guidance literature:

With 1% Pd/C; hydrogen; In methanol; at 20 ℃;

DOI:10.1080/00397910903221068

Reference yield:

Na(1+)*C10H11N2O3(1-) → N-(4-aminobenzoyl)-B-alanine (7377-08-4)

Guidance literature:

With hydrogenchloride; In water; for 0.166667h; pH=1 - 2;

Reference yield:

4-nitro-benzoyl chloride (122-04-3) → N-(4-aminobenzoyl)-B-alanine (7377-08-4)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaOH solution

2: zinc; acid

With sodium hydroxide; zinc;

DOI:10.1021/ja01177a019

upstream raw materials:

N-(4-nitrobenzoyl)-beta-alanine

4-nitro-benzoyl chloride

Downstream raw materials:

N-pteroyl-β-alanine

N-{4-[(2-oxo-benzooxazol-3-ylmethyl)-amino]-benzoyl}-β-alanine

N-{4-[(2-thioxo-benzooxazol-3-ylmethyl)-amino]-benzoyl}-β-alanine

N-{4-[(2-thioxo-benzothiazol-3-ylmethyl)-amino]-benzoyl}-β-alanine