beta-Alanine, N-ethyl-N-phenyl-, methyl ester

Base Information

• Chemical Name: beta-Alanine, N-ethyl-N-phenyl-, methyl ester
• CAS No.: 21608-06-0
• Molecular Formula: C12H17NO2
• Molecular Weight: 207.272
• Hs Code.: 2922499990
• European Community (EC) Number: 244-471-2
• DSSTox Substance ID: DTXSID3066716
• Nikkaji Number: J148.235A
• Wikidata: Q81993296
• Mol file: 21608-06-0.mol

Synonyms:21608-06-0;N-Ethyl-N-methoxycarbonylethyl aniline;methyl 3-(N-ethylanilino)propanoate;beta-Alanine, N-ethyl-N-phenyl-, methyl ester;N-Ethyl-N-methoxy carbonyl ethyl aniline;Methyl N-ethyl-N-phenyl-beta-alaninate;Methyl 3-(ethyl(phenyl)amino)propanoate;EINECS 244-471-2;N-Ethyl-n-2-methoxycarbonyl)ethylaniline;.beta.-Alanine, N-ethyl-N-phenyl-, methyl ester;SCHEMBL7038319;DTXSID3066716;WAA60806;MFCD00482437;AKOS009252202;SB77865;N-Ethyl-N-(methoxycarbonylethyl)aniline;AS-11896;b-Alanine,N-ethyl-N-phenyl-,methyl ester;LS-16111;N-Phenyl-N-ethyl-beta-alanine methyl ester;FT-0653224

Chemical Property of beta-Alanine, N-ethyl-N-phenyl-, methyl ester

Chemical Property:

• Boiling Point: 304 °C at 760 mmHg
• PKA: 5.89±0.50(Predicted)
• Flash Point: 112.7 °C
• PSA: 29.54000
• Density: 1.052 g/cm³
• LogP: 2.07600
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 207.125928785
• Heavy Atom Count: 15
• Complexity: 188

Purity/Quality:

99% ^*data from raw suppliers

N-Ethyl-N-methoxycarbonylethylAniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CCC(=O)OC)C1=CC=CC=C1

Technology Process of beta-Alanine, N-ethyl-N-phenyl-, methyl ester

There total 2 articles about beta-Alanine, N-ethyl-N-phenyl-, methyl ester 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: 43.0%

N-ethyl-N-phenylamine (103-69-5) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → N-ethyl-N'-2-(methoxycarbonyl)ethylaniline (21608-06-0)

Guidance literature:

acetic acid; at 200 ℃; for 0.333333h; microwave irradiation;

DOI:10.1016/j.tetlet.2006.09.114

Reference yield:

→ N-ethyl-N'-2-(methoxycarbonyl)ethylaniline (21608-06-0)

Guidance literature:

Methylacrylat, N-Ethylanilin, HOAc;

Reference yield:

N-ethyl-N'-2-(methoxycarbonyl)ethylaniline (21608-06-0) + 3-amino-5-nitro-2,1-benzoisothiazole (14346-19-1) → C.I. Disperse Blue 148 (52239-04-0)

Guidance literature:

With sulfuric acid; sodium nitrite; In acetic acid; at 0 - 5 ℃;

DOI:10.1016/j.dyepig.2013.06.002

upstream raw materials:

N-ethyl-N-phenylamine

acrylic acid methyl ester

Downstream raw materials:

C_.I_. Disperse Blue 148

Refernces

• 1、 Leadbeater, Nicholas E.,Schmink, Jason R.. "Use of a scientific microwave apparatus for rapid optimization of reaction conditions in a monomode function and then substrate screening in a multimode function". . p. 6764 - 6773. Retrieved 2008/02/07.