Ergovaline

Base Information

• Chemical Name: Ergovaline
• CAS No.: 2873-38-3
• Molecular Formula: C₂₉H₃₅N₅O₅
• Molecular Weight: 533.627
• UNII: 059E2O9IV4
• DSSTox Substance ID: DTXSID10893243
• Nikkaji Number: J554.832B
• Wikipedia: Ergovaline
• Wikidata: Q5385834
• Mol file: 2873-38-3.mol

Synonyms:12'-hydroxy-2'-methyl-5' alpha-(1-methylethyl)-ergotaman-3',6',18-trione;ergovaline

Chemical Property of Ergovaline

Chemical Property:

• Melting Point: 221-222 °C
• Boiling Point: 859.1±65.0 °C(Predicted)
• PKA: 9.61±0.60(Predicted)
• Flash Point: 473.4oC
• PSA: 121.70000
• Density: 1.45±0.1 g/cm3(Predicted)
• LogP: 2.05810
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 533.26381923
• Heavy Atom Count: 39
• Complexity: 1130

Purity/Quality:

99%, ^*data from raw suppliers

ERGOVALINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
• Isomeric SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
• Uses: Ergovaline is an ergopetine alkaloid commonly found in endophyte-infected species of tall grass fescue. Ergovaline is known to cause tall fescue toxicosis and is toxic to cattle feeding on the infected grass as it inhibits vesicular glutamate transporter activity in cow cerebral synatic vesicles.

Technology Process of Ergovaline

There total 2 articles about Ergovaline 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:

→ ergovaline (2873-38-3)

Guidance literature:

/BRN= 623149/-hydrochlorid(10b),Lysergsaeurechlorid-hydrochlorid,wfr.CH2Cl2,Py.;0grad-20grad;

DOI:10.1002/hlca.19640470731

Reference yield:

→ Ergovalin (2873-38-3,3263-56-7)

Guidance literature:

Amin XIV, d-Lysergsaeurechlorid;