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

Warning
Irritant (GHS07)

Aggregated from 78 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

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

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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