methyl 3-amino-3-phenylpropanoate

Base Information

• Chemical Name: methyl 3-amino-3-phenylpropanoate
• CAS No.: 14898-52-3
• Molecular Formula: C10H13NO2
• Molecular Weight: 179.219
• European Community (EC) Number: 630-848-2
• DSSTox Substance ID: DTXSID20373081
• Nikkaji Number: J932.624C
• Mol file: 14898-52-3.mol

Synonyms:methyl3-amino-3-phehylpropanoate;methyl 3-amino-3-phenylpropionate;(+-)-3-Amino-3-phenyl-propionsaeure-methylester;3-amino-3-phenylpropionic acid methyl ester hydrochloride;3-Amino-3-phenyl-propionic acid methyl ester;(+/-)-methyl 3-amino-3-phenylpropanoate;

Chemical Property of methyl 3-amino-3-phenylpropanoate

Chemical Property:

• Vapor Pressure: 0.00324mmHg at 25°C
• Melting Point: 148-149 °C
• Boiling Point: 283oC at 760 mmHg
• PKA: 7.68±0.10(Predicted)
• Flash Point: 141.7oC
• PSA: 52.32000
• Density: 1.098g/cm3
• LogP: 1.94980
• Storage Temp.: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 164

Purity/Quality:

99% ^*data from raw suppliers

methyl3-amino-3-phenylpropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of methyl 3-amino-3-phenylpropanoate

There total 27 articles about methyl 3-amino-3-phenylpropanoate 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: 99.0%

methanol (67-56-1) + 3-Amino-3-phenylpropionic acid (3646-50-2) → methyl 3-amino-3-phenylpropanoate (14898-52-3)

Guidance literature:

With sulfuric acid; at 0 - 20 ℃; for 6.5h;

DOI:10.1021/acs.jmedchem.1c00408

Reference yield: 96.0%

methyl 3-amino-3-phenylpropionate hydrochloride (22838-46-6,88831-43-0,127022-80-4,144494-72-4) → methyl 3-amino-3-phenylpropanoate (14898-52-3)

Guidance literature:

With potassium carbonate; In dichloromethane; water; at 20 ℃;

DOI:10.1002/chem.202005351

Reference yield: 90.0%

methyl 3-oxo-3-phenylpropionate (614-27-7) → methyl 3-amino-3-phenylpropanoate (14898-52-3)

Guidance literature:

With formic acid; chloro-(pentamethylcyclopentadienyl)-{5-methoxy-2-{1-[(4-methoxyphenyl)imino-N]ethyl}phenyl-C}-iridium(lll); ammonium formate; triethylamine; In methanol; at 80 ℃; for 12h; Inert atmosphere;

DOI:10.1002/anie.201002944

upstream raw materials:

methyl 3‐((methoxysulfonyl)amino)‐3‐phenylpropanoate

N-chlorosulfonyl-4-phenylazetidin-2-one

sodium methylate

methanol

Downstream raw materials:

(R,S)-methyl 3-{3-[6-(3-benzylureido)indolin-1-yl]-3-oxopropanoylamino}-3-phenylpropanoate

(R)-3-phenyl-3-aminopropionic acid

(S)-3-amino-3-phenylpropanoic acid

(3S)-methyl 3-amino-3-phenylpropanoate