NQ3X6M47R7

Base Information

• Chemical Name: NQ3X6M47R7
• CAS No.: 184681-54-7
• Molecular Formula: C12H11NO5
• Molecular Weight: 249.223
• UNII: NQ3X6M47R7
• Nikkaji Number: J2.464.419G
• Mol file: 184681-54-7.mol

Synonyms:NQ3X6M47R7;SCHEMBL6198295;184681-54-7;Methyl (2Z)-2-[(4-nitrophenyl)methylene]-3-oxobutanoate;Butanoic acid, 2-[(4-nitrophenyl)methylene]-3-oxo-, methyl ester, (2Z)-

Chemical Property of NQ3X6M47R7

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 249.06372245
• Heavy Atom Count: 18
• Complexity: 374

Purity/Quality:

95%+ or 98%+ ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C(=CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)OC
• Isomeric SMILES: CC(=O)/C(=C/C1=CC=C(C=C1)[N+](=O)[O-])/C(=O)OC

Technology Process of NQ3X6M47R7

There total 2 articles about NQ3X6M47R7 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: 82.0%

4-nitrobenzaldehdye (555-16-8) + acetoacetic acid methyl ester (105-45-3) + acetonitrile (75-05-8,26809-02-9) → methyl 2-(p-nitrophenyl)methyleneacetoacetate (184681-54-7)

Guidance literature:

With acetyl chloride; iron(III) chloride; at 20 ℃;

DOI:10.1016/j.tet.2007.04.019

Reference yield:

→ methyl 2-(p-nitrophenyl)methyleneacetoacetate (184681-54-7)

Guidance literature:

Reference yield: 96.0%

(E)-4-(ethoxycarbonyl)-1,1,1-trimethyl-2-aza-1-λ5-phosphabuta-1,3-diene (908369-30-2) + methyl 2-(p-nitrophenyl)methyleneacetoacetate (184681-54-7) → 5-ethyl 3-methyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

Guidance literature:

In chloroform; at 25 ℃; for 0.5h;

DOI:10.1016/j.tet.2007.03.146

upstream raw materials:

4-nitrobenzaldehdye

acetoacetic acid methyl ester

acetonitrile

Downstream raw materials:

2,5-dihydro-4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepine-3-carboxylic acid, methyl ester