chempirical

Nicergoline

C24H26BrN3O3CAS 27848-84-6484.39 g/mol

Open in Covalent MOL file
OOONBrNN
Aryl halideEsterEtherTertiary amine

Properties

Molecular formula
C24H26BrN3O3
Molar mass
484.39 g/mol
Exact mass
483.1158 Da
Melting point
136–138 °C
logP
3.91Crippen estimate
Polar surface area
56.6 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
4
Stereocentres
S, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
27848-84-6
SMILES
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13
InChIKey
YSEXMKHXIOCEJA-FVFQAYNVSA-N
InChI
InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

21 names · show all
  • Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-, 8-(5-bromo-3-pyridinecarboxylate), (8β)-
  • Ergoline-8β-methanol, 10-methoxy-1,6-dimethyl-, 5-bromonicotinate (ester)
  • Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-, 5-bromo-3-pyridinecarboxylate (ester), (8β)-
  • Nicotinic acid, 5-bromo-, (10-methoxy-1,6-dimethylergolin-8β-yl)methyl ester
  • Indolo[4,3-fg]quinoline, ergoline-8-methanol deriv.
  • MNE
  • Nicotergoline
  • 1,6-Dimethyl-8β-(5-bromonicotinoyloxymethyl)-10α-methoxyergoline
  • Sermion
  • TA 079
  • Ergotop
  • Ergobel
  • Cergodum
  • Circo-maren
  • Duracebrol
  • Vasospan
  • Memoq
  • Nicergolent
  • FI 6714
  • Dilasenil
  • NSC 150531

Work with Nicergoline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 5-bromopyridine-3-carboxylate20986-40-734 % similar Metergoline17692-51-233 % similar Methyl 5-bromopyridine-3-carboxylate29681-44-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook