Methyl 2-methoxycarbonyl-3-(4-methoxyphenyl)-4-nitrobutanoate

Base Information

• Chemical Name: Methyl 2-methoxycarbonyl-3-(4-methoxyphenyl)-4-nitrobutanoate
• CAS No.: 100719-44-6
• Molecular Formula: C14H17NO7
• Molecular Weight: 311.291
• DSSTox Substance ID: DTXSID10385234
• ChEMBL ID: CHEMBL1876956
• Mol file: 100719-44-6.mol

Synonyms:100719-44-6;dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate;Methyl 2-methoxycarbonyl-3-(4-methoxyphenyl)-4-nitrobutanoate;MLS000573223;HMS2385E12;CHEMBL1876956;SCHEMBL14338544;DTXSID10385234;SODLTWNUTJKLEG-UHFFFAOYSA-N;STK862963;AKOS005609315;SMR000184474;SR-01000196525;SR-01000196525-1;dimethyl [1-(4-methoxyphenyl)-2-nitroethyl]malonate;dimethyl [1-(4-methoxyphenyl)-2-nitroethyl]propanedioate;dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]malonate

Chemical Property of Methyl 2-methoxycarbonyl-3-(4-methoxyphenyl)-4-nitrobutanoate

Chemical Property:

• Vapor Pressure: 5.01E-08mmHg at 25°C
• Boiling Point: 442.5°C at 760 mmHg
• Flash Point: 182.3°C
• PSA: 107.65000
• Density: 1.246g/cm³
• LogP: 1.54090
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 311.10050188
• Heavy Atom Count: 22
• Complexity: 383

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(C[N+](=O)[O-])C(C(=O)OC)C(=O)OC

Technology Process of Methyl 2-methoxycarbonyl-3-(4-methoxyphenyl)-4-nitrobutanoate

There total 8 articles about Methyl 2-methoxycarbonyl-3-(4-methoxyphenyl)-4-nitrobutanoate 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%

1-methoxy-4-(2-nitro-vinyl)-benzene (3179-10-0) + malonic acid dimethyl ester (108-59-8) → (±)-2-[1-(4-methoxyphenyl)-2-nitroethyl]malonic acid dimethyl ester (100719-44-6)

Guidance literature:

With C₂₃H₃₇N₃O₉S; In toluene; at -20 ℃; for 36h; enantioselective reaction;

DOI:10.1055/s-0028-1087370

Reference yield: 92.0%

(E)-1-methoxy-4-(2-nitrovinyl)benzene (3179-10-0,5576-97-6) + malonic acid dimethyl ester (108-59-8) → (±)-2-[1-(4-methoxyphenyl)-2-nitroethyl]malonic acid dimethyl ester (100719-44-6)

Guidance literature:

With triethylamine; at 20 ℃; Green chemistry;

Reference yield: 89.0%

nitromethane (75-52-5) + 4-methoxy-benzaldehyde (123-11-5) + malonic acid dimethyl ester (108-59-8) → (±)-2-[1-(4-methoxyphenyl)-2-nitroethyl]malonic acid dimethyl ester (100719-44-6)

Guidance literature:

microencapsulated poly(ethyleneimine); [(+/-)-trans-1,2-dibenzylaminocyclohexane]2*NiBr₂; In methanol; at 20 ℃; for 24h;

DOI:10.1021/ja071706x

upstream raw materials:

(E)-1-methoxy-4-(2-nitrovinyl)benzene

sodiodimethylmalonate

malonic acid dimethyl ester

nitromethane