Ergocrystine

Base Information

• Chemical Name: Ergocrystine
• CAS No.: 511-08-0
• Molecular Formula: C35H39 N5 O5
• Molecular Weight: 609.725
• Hs Code.: 29396900
• NSC Number: 93743
• Wikidata: Q105026804
• Mol file: 511-08-0.mol

Synonyms:Ergocrystine;Ergocristin;NSC-93743;HEFIYUQVAZFDEE-UHFFFAOYSA-N;Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'.alpha.)-;NSC93743;5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman #;Ergotaman-3',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'.alpha.)-

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Chemical Property of Ergocrystine

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 155-157 °C(lit.)
• Refractive Index: 1.7500 (estimate)
• Boiling Point: 912.8°Cat760mmHg
• PKA: 9.59±0.60(Predicted)
• Flash Point: 505.8°C
• PSA: 118.21000
• Density: 1.43g/cm³
• LogP: 2.83150
• XLogP3: 3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 609.29511936
• Heavy Atom Count: 45
• Complexity: 1270

Purity/Quality:

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 23/24/25
• Safety Statements: 22-36/37/39-45-24/25

MSDS Files:

Useful:

• Canonical SMILES: CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C
• Uses: A derivative of lysergic acid and a natural ergot alkaloid which is a member of the ergotoxine group. Its intraocular pressure lowering effect makes it potential candidate for future applications in ocular pharmacology.

Technology Process of Ergocrystine

There total 2 articles about Ergocrystine 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:

→ ergocristine (511-07-9,511-08-0,74081-45-1,74081-46-2,106188-91-4)

Guidance literature:

Aminocyclol-hydrochlorid-THF(16a),d-Lysergsaeurechlorid-hydrochlorid,Methylenchlorid,Py.;-10grad;

DOI:10.1002/hlca.19690520616

Reference yield:

→ 5'-benzyl-12'-hydroxy-2'-isopropyl-ergotamane-18,3',6'-trione (511-07-9,511-08-0,74081-45-1,74081-46-2,106188-91-4)

Guidance literature:

Aminocyclol-hydrochlorid-THF(16a),d-Lysergsaeurechlorid-hydrochlorid,Methylenchlorid,Py.;-10grad;

DOI:10.1002/hlca.19690520616

Reference yield: 86.0%

ergocristine (511-08-0) → dihydroergocristine (17479-19-5)

Guidance literature:

With methanol; nickel; In 1,4-dioxane; Heating;

Downstream raw materials:

dihydroergocristine

ergocristinine

Refernces