CID 12899069

Base Information

• Chemical Name: CID 12899069
• CAS No.: 25447-66-9
• Molecular Formula: C32H43 N5 O5
• Molecular Weight: 577.724
• European Community (EC) Number: 246-993-6
• Pharos Ligand ID: 74LRS7QCW16R
• Wikipedia: Dihydroergocryptine
• Mol file: 25447-66-9.mol

Synonyms:Almirid;Cripar;Dihydroergocryptine;Dihydroergocryptine Mesylate;Dihydroergocryptine Monomesylate;Dihydroergokryptine Mesylate;Dihydroergokryptine Monomesylate;Mesylate, Dihydroergocryptine;Mesylate, Dihydroergokryptine;Monomesylate, Dihydroergocryptine;Monomesylate, Dihydroergokryptine

Chemical Property of CID 12899069

Chemical Property:

• Vapor Pressure: 1.26E-30mmHg at 25°C
• Melting Point: 235 °C (decomp)
• Boiling Point: 848.7°C at 760 mmHg
• PKA: pKa 6.89±0.07(H2O t=24 I≤0.01) (Uncertain)
• Flash Point: 467.1°C
• PSA: 121.70000
• Density: 1.36g/cm³
• LogP: 3.17460
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly), Pyridine (Slightly)
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 577.32641949
• Heavy Atom Count: 42
• Complexity: 1130

Purity/Quality:

99% ^*data from raw suppliers

Dihydroα-Ergocryptine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O
• Isomeric SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O
• Uses: Dihydro α-Ergocryptine is a hydrogenated ergot alkaloids, specifically an equiproportional mixture of dihydroergocornine methanesulfonate, dihydroergocristine methanesulfonate, α and β-dihydroergocrytine methanesulfonate in the ratio of 1.5-2.5:1. Dihydro α-Ergocryptine is an α-adrenergic blocker used for the treatment of impaired mental function in the elderly.

Technology Process of CID 12899069

There total 4 articles about CID 12899069 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: 95.0%

α-ergocryptine (511-09-1) → Dihydroergocryptine (25447-66-9)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In methanol; at 35 ℃; for 3h; Inert atmosphere;

DOI:10.1039/c3ra43417f

Reference yield:

→ Dihydroergocryptine (25447-66-9)

Guidance literature:

With 1,4-dioxane; palladium; at 65 ℃; under 25742.8 Torr; Hydrogenation;

DOI:10.1002/hlca.19430260633

Reference yield:

→ α-dihydroergocryptine (25447-66-9,76190-07-3,14271-05-7)

Guidance literature:

β-Ergokryptin, Hydrierung;

DOI:10.1007/BF02136400

upstream raw materials:

α-ergocryptine

Downstream raw materials:

9,10-dihydrolysergic acid methyl ester

methyl (6aR,9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxylate

methyl (6aR,9R,10aR)-7-allyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxylate

(6aR,9R,10aR)-7-allyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxylic acid

Refernces