Epicinchonine

Base Information

• Chemical Name: Epicinchonine
• CAS No.: 485-70-1
• Molecular Formula: C₁₉H₂₂N₂O
• Molecular Weight: 294.396
• European Community (EC) Number: 204-234-6,610-424-3
• NSC Number: 757801
• UNII: 35VE0JQR6N
• DSSTox Substance ID: DTXSID00859217
• Wikipedia: Cinchonine
• Wikidata: Q27164023
• NCI Thesaurus Code: C75265
• ChEMBL ID: CHEMBL3039381
• Mol file: 485-70-1.mol

Synonyms:epicinchonine

Chemical Property of Epicinchonine

Chemical Property:

• Melting Point: 83°
• Boiling Point: 464.5±30.0 °C(Predicted)
• PKA: 12.98±0.20(Predicted)
• PSA: 36.36000
• Density: 1.20±0.1 g/cm3(Predicted)
• LogP: 3.10250
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 294.173213330
• Heavy Atom Count: 22
• Complexity: 412

Purity/Quality:

99% ^*data from raw suppliers

9-epi-Cinchonine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
• Isomeric SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
• Uses: The 9-epimer of Cinchonine The 9-epimer of Cinchonine (C441935).

Technology Process of Epicinchonine

There total 39 articles about Epicinchonine 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: 60.0%

O-tosylcinchonine (189309-24-8) → (Z)-1-(quinolin-4-yl)-3-((3R,4R)-3-vinylpiperidin-4-yl)prop-1-enyl 4-methylbenzene sulfonate (1393446-38-2) + Cinchonin (118-10-5) + (+)-cinchonine (118-10-5,485-70-1,485-71-2,550-54-9,40134-63-2,72402-55-2,72402-56-3)

Guidance literature:

With salicylic acid; In ethylene glycol; at 95 ℃; for 0.5h; Microwave irradiation;

DOI:10.3998/ark.5550190.0013.625

Reference yield: 48.0%

methanesulfonic acid (quinolin-4-yl)(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)methyl ester (560119-43-9) → Cinchonin (118-10-5) + (+)-cinchonine (118-10-5,485-70-1,485-71-2,550-54-9,40134-63-2,72402-55-2,72402-56-3) + (1S,2R,3S,5S,6R)-2-(quinolin-4-yl)-6-vinyl-1-azabicyclo[3.2.2]nonan-3-ol (560119-45-1) + (E)-cinchene

Guidance literature:

With water; tartaric acid; at 100 ℃; Title compound not separated from byproducts;

DOI:10.1021/jo030363s

Reference yield: 40.0%

O-tosylcinchonidine (915134-81-5) → (Z)-1-(quinolin-4-yl)-3-((3R,4R)-3-vinylpiperidin-4-yl)prop-1-enyl 4-methylbenzene sulfonate (1393446-38-2) + (1S,3R,4S,8S,9S)-9-hydroxy-cinchonane (118-10-5,485-70-1,485-71-2,550-54-9,40134-63-2,72402-55-2,72402-56-3) + Cinchonidin (485-71-2)

Guidance literature:

With salicylic acid; In ethylene glycol; at 95 ℃; for 0.25h; Microwave irradiation;

DOI:10.3998/ark.5550190.0013.625

upstream raw materials:

pentan-1-ol

Cinchonin

methanesulfonic acid (quinolin-4-yl)(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)methyl ester

O-tosylcinchonidine

Downstream raw materials:

(4S,5R)-1,3-dibenzyl-5-formyl-2-oxo-4-imidazolidine carboxylic acid cinchonidine salt

(3aR,6S,6aS)-1,3-dibenzyl-6-hydroxy-3,3a,6,6a-tetrahydro-1H-furo<3,4-d>imidazole-2,4-dione

(R)-1-Ethoxymethyl-2,6-dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid monomethyl ester; compound with (S)-quinolin-4-yl-((1S,2S,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol

(R)-1-Ethoxymethyl-2,6-dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid monomethyl ester; compound with (S)-quinolin-4-yl-((1S,2S,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol

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