Coniel

Base Information

• Chemical Name: Coniel
• CAS No.: 91599-75-6
• Molecular Formula: C₂₈H₃₁N₃O₆
• Molecular Weight: 505.571
• DSSTox Substance ID: DTXSID401107659
• Wikidata: Q11336997
• Pharos Ligand ID: 8R2MTZDYL492,8R2NDWLC7AKH
• ChEMBL ID: CHEMBL2074972
• Mol file: 91599-75-6.mol

Synonyms:91599-75-6;Coniel;Benidipine5-(1-Benzylpiperidin-3-yl);5-O-(1-benzylpiperidin-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;119009-45-9;3,5-Pyridinedicarboxylic acid,1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl1-(phenylmethyl)-3-piperidinyl ester, [R-(R*,S*)]-;3,5-Pyridinedicarboxylic acid,1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl1-(phenylmethyl)-3-piperidinyl ester, [S-(R*,S*)]-;SCHEMBL24517;GTPL10159;DTXSID401107659;LS-187333;FT-0622612;FT-0642207;3-Methyl 5-[1-(phenylmethyl)-3-piperidinyl] 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate

Chemical Property of Coniel

Chemical Property:

• Boiling Point: 625.2±55.0 °C(Predicted)
• PKA: 8.00±0.10(Predicted)
• PSA: 113.69000
• Density: 1.29±0.1 g/cm3(Predicted)
• LogP: 5.00030
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 505.22128572
• Heavy Atom Count: 37
• Complexity: 933

Purity/Quality:

Benidipine5-(1-Benzylpiperidin-3-yl) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC

Technology Process of Coniel

There total 25 articles about Coniel 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:

3-hydroxypiperazine (6859-99-0) → benidipine (105979-17-7,119065-61-1,119065-60-0,91599-75-6)

Guidance literature:

Multi-step reaction with 3 steps

2: triethylamine / toluene / 5 h / Heating

3: dimethylformamide; CH₂Cl₂ / 2 h

With triethylamine; In dichloromethane; N,N-dimethyl-formamide; toluene;

Reference yield:

(3R)-piperidin-3-ol (62414-68-0) → benidipine (105979-17-7,119065-61-1,119065-60-0,91599-75-6)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / toluene / 5 h / Heating

2: dimethylformamide; CH₂Cl₂ / 2 h

With triethylamine; In dichloromethane; N,N-dimethyl-formamide; toluene;

Reference yield:

(+)-(S)-1,4-dihydro-2,6-dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid (76093-34-0) → benidipine (105979-17-7,119065-61-1,119065-60-0,91599-75-6)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂ / dimethylformamide; CH₂Cl₂ / 1 h

2: dimethylformamide; CH₂Cl₂ / 2 h

With thionyl chloride; In dichloromethane; N,N-dimethyl-formamide;

upstream raw materials:

methyl (R)-5-chlorocarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

(R)-N-benzyl-3-hydroxypiperidine

3-hydroxypiperazine

(3R)-piperidin-3-ol

Refernces

• 1、 -. "ANTIHYPERTENSIVE THERAPY". . . Retrieved 2009/09/08.