Isobutyl 2-(2-nitrobenzylidene)-3-oxobutanoate

Base Information

• Chemical Name: Isobutyl 2-(2-nitrobenzylidene)-3-oxobutanoate
• CAS No.: 61312-59-2
• Molecular Formula: C15H17NO5
• Molecular Weight: 291.304
• European Community (EC) Number: 612-113-8
• Mol file: 61312-59-2.mol

Synonyms:SCHEMBL4608555;61312-59-2;Isobutyl 2-(2-nitrobenzylidene)-3-oxobutanoate

Chemical Property of Isobutyl 2-(2-nitrobenzylidene)-3-oxobutanoate

Chemical Property:

• Vapor Pressure: 2.1E-07mmHg at 25°C
• Melting Point: 68-69℃
• Boiling Point: 424.2oC at 760 mmHg
• Flash Point: 172oC
• PSA: 89.19000
• Density: 1.203g/cm3
• LogP: 3.28960
• Storage Temp.: Amber Vial, -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 291.11067264
• Heavy Atom Count: 21
• Complexity: 436

Purity/Quality:

99.9% ^*data from raw suppliers

Isobutyl2-(2-Nitrobenzylidene)acetoacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)COC(=O)C(=CC1=CC=CC=C1[N+](=O)[O-])C(=O)C
• Isomeric SMILES: CC(C)COC(=O)/C(=C/C1=CC=CC=C1[N+](=O)[O-])/C(=O)C
• Uses: Isobutyl 2-(2-Nitrobenzylidene)acetoacetate (cas# 61312-59-2) is a compound useful in organic synthesis.

Technology Process of Isobutyl 2-(2-nitrobenzylidene)-3-oxobutanoate

There total 1 articles about Isobutyl 2-(2-nitrobenzylidene)-3-oxobutanoate 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: 63.4%

isobutyl acetoacetate (7779-75-1) + 2-nitro-benzaldehyde (552-89-6) → 2-(2-nitrobenzylidene)-acetoacetic acid-i-butyl ester (61312-59-2)

Guidance literature:

With piperidine; formic acid; In dichloromethane; water; at 27 - 33 ℃; for 20h;

Reference yield: 52.9%

2-(2-nitrobenzylidene)-acetoacetic acid-i-butyl ester (61312-59-2) + methyl 3-aminocrotonate (21731-17-9) → nisoldipine (63675-72-9,103573-38-2,103573-36-0)

Guidance literature:

With dmap; In cyclohexane; at 75 - 85 ℃; for 26h; Heating / reflux;

Reference yield:

2-(2-nitrobenzylidene)-acetoacetic acid-i-butyl ester (61312-59-2) + methyl 3-aminocrotonate (14205-39-1) → nisoldipine (63675-72-9,103573-38-2,103573-36-0)

Guidance literature:

at 90 ℃; for 0.15h; Microwave irradiation;

DOI:10.1016/j.apcata.2016.11.031

upstream raw materials:

isobutyl acetoacetate

2-nitro-benzaldehyde

Downstream raw materials:

nisoldipine

1,4-Dihydro-2,6-dimethyl-3-isobutoxycarbonyl-4-(2-nitrophenyl)-5-(2-phthalimidoethoxy)carbonyl-pyridine