511-07-9

Basic information

• Product Name: (8alpha)-5'alpha-benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione
• Synonyms: (8alpha)-5'alpha-benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione;Ergocristinine;(8α)-12'-Hydroxy-2'-isopropyl-5'α-(phenylmethyl)ergotaman-3',6',18-trione;Einecs 208-119-1;Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,8alpha)-;Isoergocristine;(5'alpha,8alpha)-12'-Hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)ergotaman-3',6',18-trione;8a-isomer
• CAS NO: 511-07-9
• Molecular Formula: C₃₅H₃₉N₅O₅
• Molecular Weight: 609.71466
• EINECS: 208-119-1
• Mol File: 511-07-9.mol
• Article Data: 2

Chemical Properties

• Melting Point: 226℃ (decomposition) (ethanol )
• Boiling Point: 655.69°C (rough estimate)
• Flash Point: 505.8°C
• Appearance: /
• Density: 1.1839 (rough estimate)
• Refractive Index: 1.7210 (estimate)
• PKA: 9.59±0.60(Predicted)
• CAS DataBase Reference: (8alpha)-5'alpha-benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione(CAS DataBase Reference)
• NIST Chemistry Reference: (8alpha)-5'alpha-benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione(511-07-9)
• EPA Substance Registry System: (8alpha)-5'alpha-benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione(511-07-9)

Safety Data

• RIDADR: 1544
• HazardClass: 6.1(b)
• PackingGroup: III
• Hazardous Substances Data: 511-07-9(Hazardous Substances Data)

Usage

Uses

Isoergocristine is an ergot fungus alkaloid related to Ergocristine (E597450). It is a mycotoxin found in moldy food products.

Upstream product

• 511-08-0 ergocristine 

Relevant articles and documents

CONTRIBUTIONS TO THE STUDY OF EPIMERIZATION OF POLYPEPTIDIC ERGOT ALKALOIDS AT C-8

The influence of pH and nature of the solvent upon the epimerization rate of polypeptidic ergot alkaloids (ergotamine, ergocristine, ergocryptine and ergocornine) at C-8 was studied.It was established that, in aqueous solutions, epimerization is minimum within 2.5-4.0 pH range.The first-order rate constants of epimerization in various organic solvents of the alkaloids in question were evaluated; they have shown that the epimerization rate is maximum in methanol, which is the most polar of the solvents tested.Epimerization at C-8 of ergotamine is a first-order reaction over a time interval much shorter than in epimerization of alkaloids from ergotoxine group, more so with methanol as solvent.Ether, chloroform and benzene have ensured an adequate stability.