561-94-4

Basic information

• Product Name: ergosine
• Synonyms: ergosine;(5'alpha)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione;alpha-Ergosine;NSC 122047;ErgotaMan-3',6',18-trione,12'-hydroxy-2'-Methyl-5'-(2-Methylpropyl)-, (5'a)-;NESVMZOPWPCFAU-ZPRCMDFASA-N
• CAS NO: 561-94-4
• Molecular Formula: C₃₀H₃₇N₅O₅
• Molecular Weight: 547.64528
• EINECS: 209-226-6
• Mol File: 561-94-4.mol
• Article Data: 0

Chemical Properties

• Melting Point: 224-225℃
• Boiling Point: 620.23°C (rough estimate)
• Flash Point: 474.7°C
• Appearance: /
• Density: 1.2040 (rough estimate)
• Vapor Pressure: 1.24E-31mmHg at 25°C
• Refractive Index: 1.603
• PKA: 9?+-.0.60(Predicted)
• CAS DataBase Reference: ergosine(CAS DataBase Reference)
• NIST Chemistry Reference: ergosine(561-94-4)
• EPA Substance Registry System: ergosine(561-94-4)

Safety Data

• RIDADR: 1544
• HazardClass: 6.1(b)
• PackingGroup: III
• Hazardous Substances Data: 561-94-4(Hazardous Substances Data)

Usage

Uses

Ergosine is an ergot alkaloid which are used in the treatment of vasoconstriction and as well as Parkinson’s disease. Also certain derivatives act as psychedelics mimicking lysergic acid.

Definition

ChEBI: An ergot alkaloid isolated from the fungus Epichloe typhina.

InChI:InChI=1/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)

Synthetic route

ergosinine → ergosine (561-94-4)

Conditions	Yield
With ethanol; phosphoric acid; acetone
With potassium hydroxide

ergosine (561-94-4) → 2-Bromoergosine (62064-57-7)

Conditions	Yield
With pyridazinium bromide; 3-bromo-6-chloro-2-methylimidazo In dichloromethane for 0.0333333h; Ambient temperature;	81%

ergosine (561-94-4) + methanol (67-56-1) → ergosinine

Conditions	Yield
Isomerisierung;