Ergocristinine

Base Information

• Chemical Name: Ergocristinine
• CAS No.: 511-07-9
• Molecular Formula: C35H39 N5 O5
• Molecular Weight: 609.725
• European Community (EC) Number: 208-119-1
• UNII: LJ6FET17QU
• DSSTox Substance ID: DTXSID60862080
• Nikkaji Number: J182.266G
• Wikidata: Q27283022
• Mol file: 511-07-9.mol

Synonyms:12'-hydroxy-2'-(1-methyl)-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione;ergocristine;ergocristine methanesulfonate, (5'alpha)-isomer;ergocristine monomethanesulfonate, (5'alpha);ergocristine monomethanesulfonate, (5'alpha,8alpha)-isomer;ergocristine phosphate, (5'alpha)-isomer;ergocristine sulfate, (5'alpha)-isomer;ergocristine, (5'alpha,8alpha)-isomer;ergocristinine;ergocrystin;ergokrystin

Chemical Property of Ergocristinine

Chemical Property:

• Melting Point: 226℃ (decomposition) (ethanol )
• Refractive Index: 1.7210 (estimate)
• Boiling Point: 912.8°Cat760mmHg
• PKA: 9.59±0.60(Predicted)
• Flash Point: 505.8°C
• PSA: 121.70000
• Density: 1.43g/cm³
• LogP: 3.28090
• 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:

99% ^*data from raw suppliers

8-ALPHA-ERGOCRISTINE ISOMER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

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
• Isomeric SMILES: CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
• Uses: Isoergocristine is an ergot fungus alkaloid related to Ergocristine (E597450). It is a mycotoxin found in moldy food products.

Technology Process of Ergocristinine

There total 4 articles about Ergocristinine 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:

→ ergocristinine (511-07-9)

Guidance literature:

With methanol;

Reference yield:

ergocristine (511-08-0) → ergocristinine (511-07-9)

Guidance literature:

In methanol; at 19.9 ℃; Rate constant; epimerization at the C-8; var. solvents, var. pH;

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

upstream raw materials:

ergocristine

Refernces

• 1、 Stadler,Guttmann,Hauth,Huguenin,Sandrin,Wersin,Willems,Hofmann. "The synthesis of alkaloids of the ergotoxin group. 70. Section on ergot alkaloids". . p. 1549 - 1564. Retrieved 2007/10/04.