Methyl 3-(benzylamino)-2-methylpropanoate

Base Information

• Chemical Name: Methyl 3-(benzylamino)-2-methylpropanoate
• CAS No.: 4010-62-2
• Molecular Formula: C12H17 N O2
• Molecular Weight: 207.272
• Hs Code.: 2922499990
• European Community (EC) Number: 223-665-0
• NSC Number: 38814
• DSSTox Substance ID: DTXSID701233691
• Nikkaji Number: J217.826E
• Mol file: 4010-62-2.mol

Synonyms:methyl 3-(benzylamino)-2-methylpropanoate;4010-62-2;EINECS 223-665-0;Methyl 3-((phenylmethyl)amino)isobutyrate;Methyl 3-[(phenylmethyl)amino]isobutyrate;NSC38814;methyl3-(benzylamino)-2-methylpropanoate;CBMicro_005200;Oprea1_346829;SCHEMBL1161723;DTXSID701233691;SMSF0005540;MFCD00757021;NSC 38814;NSC-38814;AKOS002134304;AKOS017267642;CB07587;SB78475;NCGC00328627-01;BIM-0005368.P001;3-(Benzylamino)isobutyric acid methyl ester;CS-0116652;FT-0635102;EN300-61689;E87824;AB01321775-02;Methyl 2-methyl-3-[(phenylmethyl)amino]propanoate;SR-01000597175;SR-01000597175-1;Z53116254;(rac)-3-benzylamino-2-methyl-propanoic acid methyl ester;3-phenylmethylamino-2-methyl-propanoic acid methyl ester;Propanoic acid, 2-methyl-3-((phenylmethyl)amino)-, methyl ester

Chemical Property of Methyl 3-(benzylamino)-2-methylpropanoate

Chemical Property:

• Vapor Pressure: 0.00107mmHg at 25°C
• Boiling Point: 301.1°Cat760mmHg
• Flash Point: 135.9°C
• PSA: 38.33000
• Density: 1.031g/cm³
• LogP: 1.97620
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 207.125928785
• Heavy Atom Count: 15
• Complexity: 188

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CNCC1=CC=CC=C1)C(=O)OC

Technology Process of Methyl 3-(benzylamino)-2-methylpropanoate

There total 3 articles about Methyl 3-(benzylamino)-2-methylpropanoate 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: 97.0%

methacrylic acid methyl ester (80-62-6,114512-63-9,143476-91-9,25188-98-1,9011-14-7) + benzylamine (100-46-9) → methyl 3-(benzylamino)-2-methylpropanoate (4010-62-2)

Guidance literature:

In methanol; at 115 - 130 ℃; for 3h; under 3516.7 Torr; microwave irradiation;

DOI:10.3390/molecules13020340

Reference yield:

methacrylic acid methyl ester (80-62-6,114512-63-9,143476-91-9,25188-98-1,9011-14-7) + benzylamine (100-46-9) → N-benzylmethacrylamide (3219-55-4) + methyl 3-(benzylamino)-2-methylpropanoate (4010-62-2)

Guidance literature:

With CLEA Pseudomonas stutzeri lipase (PSL); In hexane; at 60 ℃; for 96h; Reagent/catalyst; Sealed tube; Enzymatic reaction;

DOI:10.1021/jo400268u

Reference yield:

→ methyl 3-(benzylamino)-2-methylpropanoate (4010-62-2)

Guidance literature:

Benzylamin, Methacrylsaeuremethylester;

upstream raw materials:

methacrylic acid methyl ester

benzylamine

Downstream raw materials:

3-[N-[2-(methoxycarbonyl)ethyl]-N-(phenylmethyl)amino]-2-methylpropanoic acid, methyl ester

1-benzyl-3-hydroxy-4-methyl-1H-pyrrol-2(5H)-one

Refernces

• 1、 Badiola, Eider,Olaizola, Iurre,Vázquez, Ana,Vera, Silvia,Mielgo, Antonia,Palomo, Claudio. "β2, 2-Amino Acid N-Carboxyanhydrides Relying on Sequential Enantioselective C(4)-Functionalization of Pyrrolidin-2,3-diones and Regioselective Baeyer–Villiger Oxidation". supporting information. p. 8185 - 8195. Retrieved 2017/06/23.
• 2、 Taylor, Alexander M.,Vaswani, Rishi G.,Gehling, Victor S.,Hewitt, Michael C.,Leblanc, Yves,Audia, James E.,Bellon, Steve,Cummings, Richard T.,Co?té, Alexandre,Harmange, Jean-Christophe,Jayaram, Hari,Joshi, Shivangi,Lora, Jose M.,Mertz, Jennifer A.,Neiss, Adrianne,Pardo, Eneida,Nasveschuk, Christopher G.,Poy, Florence,Sandy, Peter,Setser, Jeremy W.,Sims, Robert J.,Tang, Yong,Albrecht, Brian K.. "Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains". supporting information. p. 145 - 150. Retrieved 2016/03/01.