Isonifedipine

Base Information

• Chemical Name: Isonifedipine
• CAS No.: 108139-80-6
• Molecular Formula: C₁₇H₁₈N₂O₆
• Molecular Weight: 346.34
• DSSTox Substance ID: DTXSID101132910
• Nikkaji Number: J361.092F
• Mol file: 108139-80-6.mol

Synonyms:Isonifedipine;Oprea1_227626;Oprea1_715174;DTXSID101132910;3,5-Dimethyl 1,2-dihydro-4,6-dimethyl-2-(2-nitrophenyl)-3,5-pyridinedicarboxylate;108139-80-6

Chemical Property of Isonifedipine

Chemical Property:

• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 346.11648630
• Heavy Atom Count: 25
• Complexity: 646

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(NC(=C1C(=O)OC)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC

Technology Process of Isonifedipine

There total 3 articles about Isonifedipine 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: 68.1%

acetoacetic acid methyl ester (105-45-3) + 2-nitro-benzaldehyde (552-89-6) → dimethyl 4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate (108139-80-6) + nifedipine (21829-25-4)

Guidance literature:

With ammonia; In methanol; water; for 2h; Heating;

Reference yield: 38.0%

methyl 3-aminocrotonate (21731-17-9) + 2-nitro-benzaldehyde (552-89-6) → dimethyl 4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate (108139-80-6)

Guidance literature:

With acetic acid; In ethanol; for 24h; Ambient temperature;

DOI:10.1002/ardp.2503241004

Reference yield:

acetoacetic acid methyl ester (105-45-3) + 2-nitro-benzaldehyde (552-89-6) → dimethyl 4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate (108139-80-6) + 6-Methyl-2,4-bis-(2-nitrophenyl)-1,2,3,4-tetrahydropyrimidin-5-carbonsaeuremethylester (80742-11-6,80742-13-8,108139-78-2)

Guidance literature:

With ammonium hydroxide; acetic acid; In ethanol; at 20 ℃; for 28h;

upstream raw materials:

methyl 3-aminocrotonate

2-nitro-benzaldehyde

acetoacetic acid methyl ester

Downstream raw materials:

4,6-Dimethyl-2-(2-nitrophenyl)-pyridin-3,5-dicarbonsaeuredimethylester

5,6-Dihydro-2,4-dimethyl-6-hydroxy-5-oxo-benzo<2,5>naphthyridin-3-carbonsaeuremethylester

1,2-Dihydro-4,6-dimethyl-2-(2-N-benzoylhydroxylaminophenyl)-pyridin-3,5-dicarbonsaeuredimethylester

C₃₄H₃₂N₄O₁₀