17479-19-5

Basic information

• Product Name: dihydroergocristine
• Synonyms: dihydroergocristine;9,10-Dihydroergocristine;9,10α-Dihydro-12'-hydroxy-2'-isopropyl-5'α-(phenylmethyl)ergotaman-3',6',18-trione;9,10α-Dihydro-12'-hydroxy-2'-isopropyl-5'α-benzylergotaman-3',6',18-trione;Dihydroergocristin;NSC 409663
• CAS NO: 17479-19-5
• Molecular Formula: C₃₅H₄₁N₅O₅
• Molecular Weight: 611.73054
• EINECS: 241-493-4
• Mol File: 17479-19-5.mol
• Article Data: 2

Chemical Properties

• Melting Point: 199℃ (decomposition)
• Boiling Point: 899.3°Cat760mmHg
• Flash Point: 497.7°C
• Appearance: /
• Density: 1.41g/cm³
• Vapor Pressure: 8.49E-35mmHg at 25°C
• Refractive Index: 1.706
• PKA: pKa 6.89±0.07(H2O t=24 I≤0.01) (Uncertain)
• CAS DataBase Reference: dihydroergocristine(CAS DataBase Reference)
• NIST Chemistry Reference: dihydroergocristine(17479-19-5)
• EPA Substance Registry System: dihydroergocristine(17479-19-5)

Safety Data

• Hazardous Substances Data: 17479-19-5(Hazardous Substances Data)

Usage

Definition

ChEBI: Ergocristine in which a single bond replaces the double bond between positions 9 and 10. It is used as the mesylate salt for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease.

InChI:InChI=1/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1

Upstream product

• 24730-10-7 dihydroergocristine methane sulfonate 
• 511-08-0 ergocristine 

Downstream Products

• 129882-19-5 6-demethyl-6-cyano-9,10-dihydroergocristine 
• 60946-58-9 6-demethyl-9,10-dihydroergocristine 
• 129882-22-0 (6aR,9R,10aR)-7-Allyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide 
• 129882-30-0 (6aR,9R,10aR)-7-Acetyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide 
• 129882-20-8 6-demethyl-6-propyl-9,10-dihydroergocristine 
• 129882-24-2 (6aR,9R,10aR)-7-Prop-2-ynyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide 
• 129882-32-2 (6aR,9R,10aR)-7-Methanesulfonyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide 
• 129882-28-6 (6aR,9R,10aR)-7-Benzyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide 
• 129882-26-4 [(6aR,9R,10aR)-9-((2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-ylcarbamoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-7-yl]-acetic acid ethyl ester 
• 129882-34-4 (6aR,9R,10aR)-9-((2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-ylcarbamoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid benzyl ester 
• 129882-35-5 1-methyl-6-demethyl-6-propyl-9,10-dihydroergocristine 
• 65266-66-2 6'-Deoxo-9,10-dihydroergocristine 

Relevant articles and documents

The different conformations and crystal structures of dihydroergocristine

The identification of different forms of dihydroergocristine (DHEC) was carried out by crystallization from different organic solvents. DHEC was identified as potential template for molecularly imprinted polymers (MIPs) for the epimeric specific analysis of ergot alkaloids (EAs) in food. DHEC was crystallized from different solvents in order to mimic the typical MIP synthesis conditions. Four new solvatomorphs of DHEC were obtained. All solvatomorphs contain a water molecule in the crystal structure, whereas three compounds contain an additional solvent molecule. Based on the conformation of DHEC a comparison with typical EA molecules was possible. The analysis showed that DHEC is a suitable template for MIPs for EAs.