Ergocryptinine

Base Information

• Chemical Name: Ergocryptinine
• CAS No.: 511-10-4
• Molecular Formula: C32H41 N5 O5
• Molecular Weight: 575.708
• European Community (EC) Number: 208-122-8
• UNII: 919K69S85N
• DSSTox Substance ID: DTXSID00891859
• Nikkaji Number: J33.896F
• Wikidata: Q27271391
• Metabolomics Workbench ID: 118594
• Mol file: 511-10-4.mol

Synonyms:Ergocryptinine;511-10-4;Isoergokryptine;UNII-919K69S85N;EINECS 208-122-8;919K69S85N;(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;a-Ergocryptinine;alpha-ergokryptinine;Ergokryptinine;.ALPHA.-ERGOCRYPTININE;.ALPHA.-ERGOKRYPTININE;SCHEMBL11034170;DTXSID00891859;(5'-alpha,8-alpha)-12'-Hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione;.ALPHA.-ERGOCRYPTININE [MI];Q27271391;alpha-Ergocryptinine (contains up to 10per cent Ethyl Acetate);Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'.alpha.,8.alpha.)-;Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha,8alpha)-

Chemical Property of Ergocryptinine

Chemical Property:

• Melting Point: 245°C (rough estimate)
• Refractive Index: 1.7500 (estimate)
• Boiling Point: 861.7°Cat760mmHg
• PKA: 9.61±0.60(Predicted)
• Flash Point: 475°C
• PSA: 118.21000
• Density: 1.38g/cm³
• LogP: 2.63490
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 575.31076943
• Heavy Atom Count: 42
• Complexity: 1190

Purity/Quality:

99% ^*data from raw suppliers

α-Ergocryptinine ^*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)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=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]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
• Uses: Ergot alkaloids.

Technology Process of Ergocryptinine

There total 4 articles about Ergocryptinine 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:

→ alpha-Ergocryptinine (511-10-4)

Guidance literature:

With methanol;

DOI:10.1002/hlca.19430260522

Reference yield:

α-ergocryptine (511-09-1) → alpha-Ergocryptinine (511-10-4)

Guidance literature:

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

Reference yield:

→ α-ergocryptinine (511-09-1,511-10-4,106188-95-8)

Guidance literature:

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

DOI:10.1002/hlca.19690520616

upstream raw materials:

α-ergocryptine

Downstream raw materials:

Bromocriptine

piperidin-2-one

2-bromo-α-ergocryptine

Refernces

• 1、 Bandula, Rodica,Vasilescu, Marilena. "CONTRIBUTIONS TO THE STUDY OF EPIMERIZATION OF POLYPEPTIDIC ERGOT ALKALOIDS AT C-8". . p. 1189 - 1196. Retrieved 2007/10/03.