Ergoline, 2-bromo-6-methyl-8-((2-phenyl-1H-imidazol-1-yl)methyl)-, (8-beta)-
Basic information
- CAS
115219-10-8- Standard SMILES
CN1CC(Cn2ccnc2-c2ccccc2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21- InChIKey
VKABNRMTNPWHBD-RYLMWKJUSA-N- Molecular formula
- C25H25BrN4
- Average molar mass
- 461.4 g/mol
- Monoisotopic mass
- 460.12626
Names & identifiers
- Preferred name
- Ergoline, 2-bromo-6-methyl-8-((2-phenyl-1H-imidazol-1-yl)methyl)-, (8-beta)-
- IUPAC
- (6aR,10aR)-5-bromo-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
- English name
- 2-Bromo-6-methyl-8β-[(2-phenyl-1H-imidazol-1-yl)methyl]ergoline
- Molecular formula
- C25H25BrN4
- Molecular weight
- 461.41
Names & synonyms
Ergoline, 2-bromo-6-methyl-8-((2-phenyl-1H-imidazol-1-yl)methyl)-, (8-beta)-115219-10-82-Bromo-6-methyl-8-((2-phenyl-1H-imidazol-1-yl)methyl)ergoline (8-beta)-RefChem:339650(6aR,10aR)-5-bromo-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolineDTXSID309216582-Bromo-6-methyl-8-[(2-phenyl-1H-imidazol-1-yl)methyl]ergolineBAM-13032-Bromo-6-methyl-8β-[(2-phenyl-1H-imidazol-1-yl)methyl]ergolineErgoline, 2-bromo-6-methyl-8-[(2-phenyl-1H-imidazol-1-yl)methyl]-, (8β)-
Database identifiers
- CAS
115219-10-8- PubChem CID
- 3086567
- DTXSID
DTXSID30921658
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 36.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 610
Physicochemical properties
- Boiling point
- 658.2 · 658.2±65.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 15.87 · 15.87±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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