Methyl 2-(2-aminoethyl)benzoate

Base Information

• Chemical Name: Methyl 2-(2-aminoethyl)benzoate
• CAS No.: 771581-77-2
• Molecular Formula: C10H13 N O2
• Molecular Weight: 179.219
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID60447614
• Wikidata: Q82266488
• Mol file: 771581-77-2.mol

Synonyms:Methyl 2-(2-aminoethyl)benzoate;771581-77-2;2-Aminoethylbenzoic acid methyl ester;Benzoic acid,2-(2-aminoethyl)-, methyl ester;MFCD06213000;SCHEMBL4739142;DTXSID60447614;2-aminoethyl benzoic acid methyl ester;AKOS002433830;AB23357;METHYL2-(2-AMINOETHYL)BENZOATE;2-(2-Aminoethyl)benzoic acid methyl ester;FT-0768563;EN300-708687;J-521809

Chemical Property of Methyl 2-(2-aminoethyl)benzoate

Chemical Property:

• Boiling Point: 298.7±23.0 °C(Predicted)
• PKA: 9?+-.0.10(Predicted)
• PSA: 52.32000
• Density: 1.093±0.06 g/cm3(Predicted)
• LogP: 1.67470
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 170

Purity/Quality:

98%min ^*data from raw suppliers

Methyl2-(2-Aminoethyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1CCN

Technology Process of Methyl 2-(2-aminoethyl)benzoate

There total 4 articles about Methyl 2-(2-aminoethyl)benzoate 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:

methyl 2-bromomethylbenzoate (2417-73-4) → 2-(2-aminoethyl)benzoic acid methyl ester (771581-77-2)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethylsulfoxide

2: H₂ / Pd/C

With hydrogen; palladium on activated charcoal; In dimethyl sulfoxide;

DOI:10.1021/jm025594q

Reference yield:

2-Methyl-benzoic acid methyl ester (89-71-4) → 2-(2-aminoethyl)benzoic acid methyl ester (771581-77-2)

Guidance literature:

Multi-step reaction with 3 steps

1: NBS / CCl₄

2: dimethylsulfoxide

3: H₂ / Pd/C

With N-Bromosuccinimide; hydrogen; palladium on activated charcoal; In tetrachloromethane; dimethyl sulfoxide;

DOI:10.1021/jm025594q

Reference yield:

2-cyanomethylbenzoic acid methyl ester (5597-04-6) → 2-(2-aminoethyl)benzoic acid methyl ester (771581-77-2)

Guidance literature:

With hydrogen; palladium on activated charcoal;

DOI:10.1021/jm025594q

upstream raw materials:

diazomethane

2-cyanomethylbenzoic acid

2-cyanomethylbenzoic acid methyl ester

methyl 2-bromomethylbenzoate

Downstream raw materials:

2-(2-{(R)-2-[(S)-2-((S)-4-Carboxy-2-isobutoxycarbonylamino-butyrylamino)-4-methyl-pentanoylamino]-3-mercapto-propionylamino}-ethyl)-benzoic acid methyl ester

Refernces