3-(2-Amino-2-carboxyethyl)benzoic acid

Base Information

• Chemical Name: 3-(2-Amino-2-carboxyethyl)benzoic acid
• CAS No.: 2196-56-7
• Molecular Formula: C₁₀H₁₁NO₄
• Molecular Weight: 209.202
• Hs Code.: 2922499990
• NSC Number: 101134
• DSSTox Substance ID: DTXSID20295315
• Nikkaji Number: J2.376.677I
• Wikidata: Q82035177
• Mol file: 2196-56-7.mol

Synonyms:3-(2-Amino-2-carboxyethyl)benzoic acid;2196-56-7;3-Carboxy-L-phenylalanine;3-carboxy-DL-phenylalanine;NSC101134;3-(2-Amino-2-carboxyethyl)benzoicacid;3-(3-carboxyphenyl) alanine;SCHEMBL1061212;DTXSID20295315;JANONUPBHGWOBP-UHFFFAOYSA-N;NSC-101134

Chemical Property of 3-(2-Amino-2-carboxyethyl)benzoic acid

Chemical Property:

• Vapor Pressure: 9.98E-09mmHg at 25°C
• Boiling Point: 445.7°C at 760 mmHg
• Flash Point: 223.4°C
• PSA: 100.62000
• Density: 1.394g/cm³
• LogP: 1.03950
• Storage Temp.: 2-8°C
• XLogP3: -1.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 209.06880783
• Heavy Atom Count: 15
• Complexity: 254

Purity/Quality:

99% ^*data from raw suppliers

3-(2-Amino-2-carboxyethyl)benzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(2-Amino-2-carboxyethyl)benzoic acid

There total 4 articles about 3-(2-Amino-2-carboxyethyl)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: 94.0%

2-tert-Butoxycarbonylamino-2-(3-methoxycarbonyl-benzyl)-malonic acid diethyl ester (192636-77-4) → 2-amino-3-(3-carboxyphenyl)propanoic acid (2196-56-7)

Guidance literature:

With hydrogenchloride; for 4h; Heating;

DOI:10.1016/S0968-0896(97)00036-9

Reference yield:

3-methoxycarbonylbenzyl bromide (1129-28-8) → 2-amino-3-(3-carboxyphenyl)propanoic acid (2196-56-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 81 percent / NaH / dimethylformamide / 2 h / 25 °C

2: 94 percent / 6N HCl / 4 h / Heating

With hydrogenchloride; sodium hydride; In N,N-dimethyl-formamide;

DOI:10.1016/S0968-0896(97)00036-9

Reference yield:

→ 2-amino-3-(3-carboxyphenyl)propanoic acid (2196-56-7)

Guidance literature:

With phosphorus; hydrogen iodide;

upstream raw materials:

2-tert-Butoxycarbonylamino-2-(3-methoxycarbonyl-benzyl)-malonic acid diethyl ester

3-methoxycarbonylbenzyl bromide

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