3-amino-4-(benzylamino)benzoic Acid

Base Information

• Chemical Name: 3-amino-4-(benzylamino)benzoic Acid
• CAS No.: 66315-38-6
• Molecular Formula: C14H14N2O2
• Molecular Weight: 242.277
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID30354063
• Wikidata: Q82131997
• Mol file: 66315-38-6.mol

Synonyms:3-amino-4-(benzylamino)benzoic Acid;66315-38-6;3-Amino-4-benzylamino-benzoic acid;Oprea1_103336;SCHEMBL7993941;DTXSID30354063;3-amino-4-(benzylamino)benzoicAcid;MFCD00768957;AKOS009103783;SB80825;3-AMINO-4-BENZYLAMINO-BENZOICACID;AC-20639;CS-0365868;SR-01000391408;SR-01000391408-1

Chemical Property of 3-amino-4-(benzylamino)benzoic Acid

Chemical Property:

• Vapor Pressure: 1.56E-09mmHg at 25°C
• Boiling Point: 467.3oC at 760 mmHg
• Flash Point: 236.4oC
• PSA: 75.35000
• Density: 1.313g/cm3
• LogP: 3.23330
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 242.105527694
• Heavy Atom Count: 18
• Complexity: 277

Purity/Quality:

98% ^*data from raw suppliers

3-Amino-4-(benzylamino)benzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CNC2=C(C=C(C=C2)C(=O)O)N

Technology Process of 3-amino-4-(benzylamino)benzoic Acid

There total 7 articles about 3-amino-4-(benzylamino)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: 89.7%

3-amino-4-benzylamine-benzoic acid methyl ester (68502-22-7) → 3-Amino-4-phenylmethylaminobenzoic acid (66315-38-6)

Guidance literature:

With sodium hydroxide; In ethanol; for 1h; Heating;

Reference yield:

4-(benzylamino)-3-nitrobenzoic acid (68502-37-4) → 3-Amino-4-phenylmethylaminobenzoic acid (66315-38-6)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate; at 20 ℃; for 3h; under 760 Torr;

DOI:10.1021/jm051099t

Reference yield:

3-nitro-4-fluorobenzoic acid (453-71-4) → 3-Amino-4-phenylmethylaminobenzoic acid (66315-38-6)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaHCO₃ / 0.33 h / 150 °C / microwave irradiation

2: H₂ / Pd/C / ethyl acetate / 3 h / 20 °C / 760 Torr

With hydrogen; sodium hydrogencarbonate; palladium on activated charcoal; In ethyl acetate;

DOI:10.1021/jm051099t

upstream raw materials:

4-(benzylamino)-3-nitrobenzoic acid

3-amino-4-benzylamine-benzoic acid methyl ester

3-nitro-4-fluorobenzoic acid

benzylamine

Downstream raw materials:

1-benzyl-2-phenyl-1H-benzimidazole-5-carboxylic acid

1-benzyl-1H-benzotriazole-5-carboxylic acid

1-benzyl-2-(4-chloro-phenyl)-1H-benzoimidazole-5-carboxylic acid

1-Benzyl-2-(2-chloro-phenyl)-1H-benzoimidazole-5-carboxylic acid