Paliclavine

Base Information

• Chemical Name: Paliclavine
• CAS No.: 52052-66-1
• Molecular Formula: C16H20N2O
• Molecular Weight: 256.3428
• DSSTox Substance ID: DTXSID70200015
• Wikipedia: Paliclavine
• Wikidata: Q15633912
• Metabolomics Workbench ID: 118153
• Mol file: 52052-66-1.mol

Synonyms:paliclavine

Chemical Property of Paliclavine

Chemical Property:

• Vapor Pressure: 2.64E-09mmHg at 25°C
• Melting Point: 168-170°C
• Boiling Point: 461.3°Cat760mmHg
• Flash Point: 232.8°C
• PSA: 48.05000
• Density: 1.17g/cm³
• LogP: 2.72350
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 256.157563266
• Heavy Atom Count: 19
• Complexity: 357

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C)C(C1C(CC2=CNC3=CC=CC1=C23)NC)O
• Isomeric SMILES: CC(=C)[C@@H]([C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)O
• Description: An ergot type alkaloid recently isolated from Claviceps paspali, this base sub_x0002_limes in vacuo at 180°C. It has [0:]50 + 3° ± 1 ° and is obtained by thin-layer chromatography of the alkaloidal extract

Technology Process of Paliclavine

There total 28 articles about Paliclavine 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: 90.0%

(9R,9aR)-9-Isopropenyl-7-methyl-4,6,6a,7,9,9a-hexahydro-8-oxa-4,7-diaza-cyclopenta[e]acenaphthylene (79681-14-4,79732-84-6) → (+)-paliclavine (52052-66-1)

Guidance literature:

With aluminum amalgam; In tetrahydrofuran; water;

DOI:10.1021/jo00338a049

Reference yield: 21.3%

(9R,9aR)-9-Isopropenyl-7-methyl-4,6,6a,7,9,9a-hexahydro-8-oxa-4,7-diaza-cyclopenta[e]acenaphthylene (79681-14-4,79732-84-6) → (+)-paliclavine (52052-66-1) + 5-epi-paliclavine (79732-85-7)

Guidance literature:

With aluminum amalgam; In tetrahydrofuran; water;

DOI:10.1016/0040-4020(84)80018-6

Reference yield: 17.0%

t-butyl(4R*,5S*,1'R*)-N-<5-(2'-methyl-2'-propen-1'-ol)-1,3,4,5-tetrahydrobenzindolyl>N-methylcarbamate (89368-45-6,89396-48-5) → (+/-)-paliclavine (52052-66-1,79732-85-7,89396-47-4)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 0 ℃; for 0.25h;

DOI:10.1016/S0040-4020(01)88608-7

upstream raw materials:

(9R,9aR)-9-Isopropenyl-7-methyl-4,6,6a,7,9,9a-hexahydro-8-oxa-4,7-diaza-cyclopenta[e]acenaphthylene

<3-S-(E)>-4-<3-methyl-4-<(tetrahydro-2H-pyran-2yl)oxy>-1-butenyl>-1-<(4-methylphenyl)sulfonyl>-1H-indole

1-[(4-methyl-phenyl)-sulfonyl]-1H-indol-4-carboxaldehyde

<3S-(E)>-4-(4-hydroxy-3-methyl-1-butenyl)-1-<(4-methylphenyl)sulfonyl>-1H-indole

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