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72821-79-5 Structure

72821-79-5 Structure
IdentificationBack Directory
[Name]

6-(2-PROPENYL)-ERGOLINE-8-CARBOXYLIC ACID METHYL ESTER
[CAS]

72821-79-5
[Synonyms]

Cabergoline Impurity 9
IACRGBGBDYCBKO-PUJMQQBBSA-N
6-Allyl-8β-carboxyergoline Methyl Ester
6-Allyl-8β-carboxyergoline Methyl Ester
Cabergolinic acid methyl ester Hydrobromide
Methyl (8beta)-6-allylergoline-8-carboxylate
6-(2-PROPENYL)-ERGOLINE-8-CARBOXYLIC ACID METHYL ESTER
Ergoline-8-carboxylic acid, 6-(2-propen-1-yl)-, methyl ester, (8β)-
Ergoline-8-carboxylic acid, 6-(2-propen-1-yl)-, Methyl ester, (8.beta.)-
methyl (9R)-7-allyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
[Molecular Formula]

C19H22N2O2
[MDL Number]

MFCD07368166
[MOL File]

72821-79-5.mol
[Molecular Weight]

310.4
Chemical PropertiesBack Directory
[Melting point ]

146-149 °C
[Boiling point ]

474.1±45.0 °C(Predicted)
[density ]

1.190±0.06 g/cm3(Predicted)
[solubility ]

DMSO (Slightly), Methanol (Slightly), Pyridine (Slightly)
[form ]

Solid
[pka]

17.52±0.40(Predicted)
[color ]

Pale Grey to Pale Purple
[InChI]

InChI=1/C19H22N2O2/c1-3-7-21-11-13(19(22)23-2)8-15-14-5-4-6-16-18(14)12(10-20-16)9-17(15)21/h3-6,10,13,15,17,20H,1,7-9,11H2,2H3/t13-,15-,17-/s3
[InChIKey]

IACRGBGBDYCBKO-FLWGNPJANA-N
[SMILES]

C(N1C[C@H](C(=O)OC)C[C@]2([H])C3=CC=CC4NC=C(C3=4)C[C@@]12[H])C=C |&1:3,9,21,r|
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H332-H312
[Precautionary statements ]

P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501
[HazardClass ]

IRRITANT
Hazard InformationBack Directory
[Uses]

6-Allyl-8b-carboxyergoline Methyl Ester is a metabolite of cabergoline (C050000) which is a dopamine D2-receptor agonist.
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