Ergotaminine

Base Information

• Chemical Name: Ergotaminine
• CAS No.: 639-81-6
• Molecular Formula: C33H35 N5 O5
• Molecular Weight: 581.671
• Hs Code.: 2939690000
• European Community (EC) Number: 613-412-6
• UNII: 8A16V7W7F9
• DSSTox Substance ID: DTXSID40980817
• Nikkaji Number: J33.903B
• Wikidata: Q27270079
• Mol file: 639-81-6.mol

Synonyms:Cornutamine;Ergo Kranit;ergo sanol;Ergo-Kranit;Ergodryl Mono;Ergomar;Ergostat;Ergotamine;Ergotamine Tartrate;Ergotamine Tartrate (2:1);Ergotaminine;Gynergen;Lingraine;Mono, Ergodryl;Tartrate, Ergotamine

Chemical Property of Ergotaminine

Chemical Property:

• Melting Point: 252°C (rough estimate)
• Refractive Index: 1.7500 (estimate)
• Boiling Point: 639.99°C (rough estimate)
• Flash Point: 506.9oC
• PSA: 121.70000
• Density: 1.2118 (rough estimate)
• LogP: 2.64480
• XLogP3: 2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 581.26381923
• Heavy Atom Count: 43
• Complexity: 1220

Purity/Quality:

99% ^*data from raw suppliers

ERGOTAMININE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(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: 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: Ergotaminine is the Epimer of Ergotamine (E599550), a antimigraine agent.

Technology Process of Ergotaminine

There total 6 articles about Ergotaminine 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:

→ 5'-benzyl-12'-hydroxy-2'-methyl-ergotamane-18,3',6'-trione (113-15-5,639-81-6,52919-20-7,52949-35-6)

Guidance literature:

Biosynthese:Agroclavin-¹⁴C in Kulturen v.Claviceps purpurea;

Reference yield:

→ 5'-benzyl-12'-hydroxy-2'-methyl-ergotamane-18,3',6'-trione (113-15-5,639-81-6,52919-20-7,52949-35-6)

Guidance literature:

Biosynthese:Agroclavin-¹⁴C in Kulturen v.Claviceps purpurea;

Reference yield:

ergotamine (113-15-5,639-81-6,52919-20-7,52949-35-6) → ergotaminine (113-15-5,639-81-6,52919-20-7,52949-35-6)

Guidance literature:

With acetic acid; In methanol; Heating;

DOI:10.1021/jm00350a010

upstream raw materials:

ergotamine

ergotamine

Downstream raw materials:

ergotaminine

Refernces

• 1、 Pierri,Pitman,Rae,Winkler,Andrews. "Conformational analysis of the ergot alkaloids ergotamine and ergotaminine". . p. 937 - 942. Retrieved 2007/10/02.